(3-methylcyclopentadecen-1-yl) pentanoate

C21H38O2 — CID 68817888

IUPAC(3-methylcyclopentadecen-1-yl) pentanoate
SMILESCCCCC(=O)OC1=CC(C)CCCCCCCCCCCC1
InChIInChI=1S/C21H38O2/c1-3-4-17-21(22)23-20-16-14-12-10-8-6-5-7-9-11-13-15-19(2)18-20/h18-19H,3-17H2,1-2H3
InChIKeySBFJTXITGFODQT-UHFFFAOYSA-N
MW322.53 g/mol
LogP6.93
Rot. Bonds4

About (3-methylcyclopentadecen-1-yl) pentanoate

(3-methylcyclopentadecen-1-yl) pentanoate (PubChem CID 68817888) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (3-methylcyclopentadecen-1-yl) pentanoate.

Molecular Properties

Compound Name(3-methylcyclopentadecen-1-yl) pentanoate
PubChem CID68817888
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(3-methylcyclopentadecen-1-yl) pentanoate
SMILESCCCCC(=O)OC1=CC(C)CCCCCCCCCCCC1
InChIInChI=1S/C21H38O2/c1-3-4-17-21(22)23-20-16-14-12-10-8-6-5-7-9-11-13-15-19(2)18-20/h18-19H,3-17H2,1-2H3
InChIKeySBFJTXITGFODQT-UHFFFAOYSA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclopentadecen-1-yl) pentanoate?
The IUPAC name of (3-methylcyclopentadecen-1-yl) pentanoate (CID 68817888) is (3-methylcyclopentadecen-1-yl) pentanoate.
What is the SMILES notation for (3-methylcyclopentadecen-1-yl) pentanoate?
The canonical SMILES for (3-methylcyclopentadecen-1-yl) pentanoate is CCCCC(=O)OC1=CC(C)CCCCCCCCCCCC1.
What is the InChIKey of (3-methylcyclopentadecen-1-yl) pentanoate?
The InChIKey is SBFJTXITGFODQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-3-4-17-21(22)23-20-16-14-12-10-8-6-5-7-9-11-13-15-19(2)18-20/h18-19H,3-17H2,1-2H3.
What are the key properties of (3-methylcyclopentadecen-1-yl) pentanoate?
(3-methylcyclopentadecen-1-yl) pentanoate has a molecular weight of 322.53 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclopentadecen-1-yl) pentanoate is sourced from PubChem (CID 68817888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).