prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate

C20H32O2 — CID 173463345

IUPACprop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate
SMILESC=CCOC(=O)C=C(C)CCC=C(CC)CCC=C(C)CC
InChIInChI=1S/C20H32O2/c1-6-15-22-20(21)16-18(5)12-10-14-19(8-3)13-9-11-17(4)7-2/h6,11,14,16H,1,7-10,12-13,15H2,2-5H3
InChIKeyRSVAJZFOAQYUAM-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.91
Rot. Bonds11

About prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate

prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate (PubChem CID 173463345) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate.

Molecular Properties

Compound Nameprop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate
PubChem CID173463345
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Nameprop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate
SMILESC=CCOC(=O)C=C(C)CCC=C(CC)CCC=C(C)CC
InChIInChI=1S/C20H32O2/c1-6-15-22-20(21)16-18(5)12-10-14-19(8-3)13-9-11-17(4)7-2/h6,11,14,16H,1,7-10,12-13,15H2,2-5H3
InChIKeyRSVAJZFOAQYUAM-UHFFFAOYSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate
CID 71369949
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid
CID 173458043
prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate
CID 88828551
[(2Z,6Z,10Z,14Z,18Z,22E,26E,30E)-32-[(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoyl]oxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] (2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoate
CID 11194245
(2E)-3,7-dimethylnona-2,6-dienoic acid
CID 170842129
(5E,9E)-6,10-dimethyldodeca-5,9-dien-2-one
CID 5363460
(9Z)-9-ethyl-5-methylundeca-1,5,9-triene
CID 59685224
(3E,6E,10E)-7-ethyl-3,11-dimethyltrideca-1,3,6,10-tetraene
CID 22236783

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate?
The IUPAC name of prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate (CID 173463345) is prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate.
What is the SMILES notation for prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate?
The canonical SMILES for prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate is C=CCOC(=O)C=C(C)CCC=C(CC)CCC=C(C)CC.
What is the InChIKey of prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate?
The InChIKey is RSVAJZFOAQYUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-15-22-20(21)16-18(5)12-10-14-19(8-3)13-9-11-17(4)7-2/h6,11,14,16H,1,7-10,12-13,15H2,2-5H3.
What are the key properties of prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate?
prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate has a molecular weight of 304.47 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate is sourced from PubChem (CID 173463345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).