2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid

C18H32O2 — CID 87572402

IUPAC2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid
SMILESC[C@H]1/C=C(/CC(=O)O)CCCCCCCCCCCC1
InChIInChI=1S/C18H32O2/c1-16-12-10-8-6-4-2-3-5-7-9-11-13-17(14-16)15-18(19)20/h14,16H,2-13,15H2,1H3,(H,19,20)/b17-14+/t16-/m1/s1
InChIKeyAPNIRANAUXUBLB-WECAROLCSA-N
MW280.45 g/mol
LogP5.72
Rot. Bonds2

About 2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid

2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid (PubChem CID 87572402) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid
PubChem CID87572402
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid
SMILESC[C@H]1/C=C(/CC(=O)O)CCCCCCCCCCCC1
InChIInChI=1S/C18H32O2/c1-16-12-10-8-6-4-2-3-5-7-9-11-13-17(14-16)15-18(19)20/h14,16H,2-13,15H2,1H3,(H,19,20)/b17-14+/t16-/m1/s1
InChIKeyAPNIRANAUXUBLB-WECAROLCSA-N
XLogP5.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-methylcyclopentadecen-1-yl] propanoate
CID 54742103
(3-methylcycloocten-1-yl) acetate
CID 73165739
ethyl (3-methylcyclopentadecen-1-yl) carbonate
CID 68857639
(3-methylcyclopentadecen-1-yl) butanoate
CID 68818629
benzyl [(1Z)-3-methylcyclopentadecen-1-yl] carbonate
CID 87587531
(3-methylcyclopentadecen-1-yl) pentanoate
CID 68817888
2-(4-cycloheptylphenyl)acetic acid
CID 21484425
1-(3-methylcyclohexen-1-yl)ethanone
CID 12567210
[(1E)-3-methylcyclopentadecen-1-yl] dodecanoate
CID 68818540
(3-methylcyclopentadecen-1-yl) formate
CID 90796649
3-methylcyclotetradec-2-ene-1-carboxylic acid
CID 123696778
3-methylcyclopentene-1-carboxylic acid
CID 12779737

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid?
The IUPAC name of 2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid (CID 87572402) is 2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid.
What is the SMILES notation for 2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid?
The canonical SMILES for 2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid is C[C@H]1/C=C(/CC(=O)O)CCCCCCCCCCCC1.
What is the InChIKey of 2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid?
The InChIKey is APNIRANAUXUBLB-WECAROLCSA-N. The full InChI is InChI=1S/C18H32O2/c1-16-12-10-8-6-4-2-3-5-7-9-11-13-17(14-16)15-18(19)20/h14,16H,2-13,15H2,1H3,(H,19,20)/b17-14+/t16-/m1/s1.
What are the key properties of 2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid?
2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid has a molecular weight of 280.45 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid is sourced from PubChem (CID 87572402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).