16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol

C29H53O2- — CID 59271514

IUPAC16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol
SMILESC[CH-]CCCC(C)(O)CCCC(C)CCCC(C)CCC1=CCC(C)C(C)=C1OCC
InChIInChI=1S/C29H53O2/c1-8-10-11-21-29(7,30)22-13-16-23(3)14-12-15-24(4)17-19-27-20-18-25(5)26(6)28(27)31-9-2/h8,20,23-25,30H,9-19,21-22H2,1-7H3/q-1
InChIKeyAXFWUAHLIBLLFJ-UHFFFAOYSA-N
MW433.74 g/mol
LogP8.80
Rot. Bonds17

About 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol

16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol (PubChem CID 59271514) has the molecular formula C29H53O2- and a molecular weight of 433.74 g/mol. Its IUPAC name is 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol.

Molecular Properties

Compound Name16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol
PubChem CID59271514
Molecular FormulaC29H53O2-
Molecular Weight433.74 g/mol
Exact Mass433.41
IUPAC Name16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol
SMILESC[CH-]CCCC(C)(O)CCCC(C)CCCC(C)CCC1=CCC(C)C(C)=C1OCC
InChIInChI=1S/C29H53O2/c1-8-10-11-21-29(7,30)22-13-16-23(3)14-12-15-24(4)17-19-27-20-18-25(5)26(6)28(27)31-9-2/h8,20,23-25,30H,9-19,21-22H2,1-7H3/q-1
InChIKeyAXFWUAHLIBLLFJ-UHFFFAOYSA-N
XLogP8.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.74
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol with MolForge

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Launch Full Analysis

Related Compounds

Nonaprenylhydroquinone
CID 129847871
(1S,2S,5E,10R,11S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,13-dien-2-ol
CID 162874041
(6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene
CID 143810784
(Z)-10-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxy-5-propyldec-3-en-4-ol
CID 145107628
7-[(1S)-5-[[(1R)-3,4-bis(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methoxy]cyclohexa-2,4-dien-1-yl]-3-ethylnonan-3-ol
CID 60182337
3,4-Dihydro-2-methyl-2-(4,8,12-trimethyltridecyl)-6-chromanol
CID 129848399
ethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate
CID 21481375
ethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate
CID 21481392
(2E,4E)-11-ethoxy-3,7,11-trimethyldodeca-2,4-dien-1-ol
CID 21521921
ethyl (2E,4E)-11-hydroxy-3,5,7,11-tetramethyldodeca-2,4-dienoate
CID 21522165
ethyl (2E,4E)-11-hydroxy-3,4,7,11-tetramethyldodeca-2,4-dienoate
CID 21522198
Ethyl 2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate
CID 53808822

Frequently Asked Questions

What is the IUPAC name of 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol?
The IUPAC name of 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol (CID 59271514) is 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol.
What is the SMILES notation for 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol?
The canonical SMILES for 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol is C[CH-]CCCC(C)(O)CCCC(C)CCCC(C)CCC1=CCC(C)C(C)=C1OCC.
What is the InChIKey of 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol?
The InChIKey is AXFWUAHLIBLLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53O2/c1-8-10-11-21-29(7,30)22-13-16-23(3)14-12-15-24(4)17-19-27-20-18-25(5)26(6)28(27)31-9-2/h8,20,23-25,30H,9-19,21-22H2,1-7H3/q-1.
What are the key properties of 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol?
16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol has a molecular weight of 433.74 g/mol, XLogP of 8.80, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol is sourced from PubChem (CID 59271514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).