[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate

C49H74O2 — CID 102027555

IUPAC[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C49H74O2/c1-10-11-12-13-14-15-16-17-18-19-20-36-48(50)51-40-45(6)34-25-32-43(4)31-23-29-41(2)27-21-22-28-42(3)30-24-33-44(5)37-38-47-46(7)35-26-39-49(47,8)9/h21-25,27-34,37-38H,10-20,26,35-36,39-40H2,1-9H3/b22-21+,29-23+,30-24+,32-25+,38-37+,41-27+,42-28+,43-31+,44-33+,45-34+
InChIKeyNXVRXFISWZJHGL-PSBGFSFHSA-N
MW695.13 g/mol
LogP15.27
Rot. Bonds24

About [(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate

[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate (PubChem CID 102027555) has the molecular formula C49H74O2 and a molecular weight of 695.13 g/mol. Its IUPAC name is [(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate.

Molecular Properties

Compound Name[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate
PubChem CID102027555
Molecular FormulaC49H74O2
Molecular Weight695.13 g/mol
Exact Mass694.57
IUPAC Name[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C49H74O2/c1-10-11-12-13-14-15-16-17-18-19-20-36-48(50)51-40-45(6)34-25-32-43(4)31-23-29-41(2)27-21-22-28-42(3)30-24-33-44(5)37-38-47-46(7)35-26-39-49(47,8)9/h21-25,27-34,37-38H,10-20,26,35-36,39-40H2,1-9H3/b22-21+,29-23+,30-24+,32-25+,38-37+,41-27+,42-28+,43-31+,44-33+,45-34+
InChIKeyNXVRXFISWZJHGL-PSBGFSFHSA-N
XLogP15.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.13
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] tetradecanoate
CID 10051544
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate
CID 11678860
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexanoate
CID 5352716
[(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate
CID 20839442
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (8Z,11Z)-octadeca-8,11-dienoate
CID 102425699
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (15Z,18Z)-hexacosa-15,18-dienoate
CID 165305781
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate
CID 72773164
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 165296204
3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one
CID 72799129
butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10450945
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 173087203
(2E,4E,6E,8E)-N-hexadecyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 11785768

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate?
The IUPAC name of [(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate (CID 102027555) is [(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate.
What is the SMILES notation for [(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate?
The canonical SMILES for [(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of [(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate?
The InChIKey is NXVRXFISWZJHGL-PSBGFSFHSA-N. The full InChI is InChI=1S/C49H74O2/c1-10-11-12-13-14-15-16-17-18-19-20-36-48(50)51-40-45(6)34-25-32-43(4)31-23-29-41(2)27-21-22-28-42(3)30-24-33-44(5)37-38-47-46(7)35-26-39-49(47,8)9/h21-25,27-34,37-38H,10-20,26,35-36,39-40H2,1-9H3/b22-21+,29-23+,30-24+,32-25+,38-37+,41-27+,42-28+,43-31+,44-33+,45-34+.
What are the key properties of [(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate?
[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate has a molecular weight of 695.13 g/mol, XLogP of 15.27, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate is sourced from PubChem (CID 102027555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).