[(3R)-pentadec-1-en-3-yl] dodecanoate

C27H52O2 — CID 132559102

IUPAC[(3R)-pentadec-1-en-3-yl] dodecanoate
SMILESC=C[C@@H](CCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C27H52O2/c1-4-7-9-11-13-15-17-18-20-22-24-26(6-3)29-27(28)25-23-21-19-16-14-12-10-8-5-2/h6,26H,3-5,7-25H2,1-2H3/t26-/m0/s1
InChIKeyNVHGRGSNYCOCIW-SANMLTNESA-N
MW408.71 g/mol
LogP9.32
Rot. Bonds23

About [(3R)-pentadec-1-en-3-yl] dodecanoate

[(3R)-pentadec-1-en-3-yl] dodecanoate (PubChem CID 132559102) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is [(3R)-pentadec-1-en-3-yl] dodecanoate.

Molecular Properties

Compound Name[(3R)-pentadec-1-en-3-yl] dodecanoate
PubChem CID132559102
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Name[(3R)-pentadec-1-en-3-yl] dodecanoate
SMILESC=C[C@@H](CCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C27H52O2/c1-4-7-9-11-13-15-17-18-20-22-24-26(6-3)29-27(28)25-23-21-19-16-14-12-10-8-5-2/h6,26H,3-5,7-25H2,1-2H3/t26-/m0/s1
InChIKeyNVHGRGSNYCOCIW-SANMLTNESA-N
XLogP9.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Allyl nonanoate
CID 61410
Allyl octanoate
CID 20219
Ethyl linolenate
CID 5367460
Ethyl 10-undecenoate
CID 12729
Butyl 10-undecenoate
CID 61027
Allyl 10-undecenoate
CID 61412
Ethyl 9-decenoate
CID 522255
Methyl acetyl ricinoleate
CID 5354176
Ethyl Linoleate
CID 5282184
Decyl Oleate
CID 5363234

Frequently Asked Questions

What is the IUPAC name of [(3R)-pentadec-1-en-3-yl] dodecanoate?
The IUPAC name of [(3R)-pentadec-1-en-3-yl] dodecanoate (CID 132559102) is [(3R)-pentadec-1-en-3-yl] dodecanoate.
What is the SMILES notation for [(3R)-pentadec-1-en-3-yl] dodecanoate?
The canonical SMILES for [(3R)-pentadec-1-en-3-yl] dodecanoate is C=C[C@@H](CCCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(3R)-pentadec-1-en-3-yl] dodecanoate?
The InChIKey is NVHGRGSNYCOCIW-SANMLTNESA-N. The full InChI is InChI=1S/C27H52O2/c1-4-7-9-11-13-15-17-18-20-22-24-26(6-3)29-27(28)25-23-21-19-16-14-12-10-8-5-2/h6,26H,3-5,7-25H2,1-2H3/t26-/m0/s1.
What are the key properties of [(3R)-pentadec-1-en-3-yl] dodecanoate?
[(3R)-pentadec-1-en-3-yl] dodecanoate has a molecular weight of 408.71 g/mol, XLogP of 9.32, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-pentadec-1-en-3-yl] dodecanoate is sourced from PubChem (CID 132559102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).