methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate

C21H38O2 — CID 118183083

IUPACmethyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate
SMILESCCCCCCCC[C@H]1C=C[C@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C21H38O2/c1-3-4-5-6-8-11-14-19-17-18-20(19)15-12-9-7-10-13-16-21(22)23-2/h17-20H,3-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyLJTLNERINAGPDX-VQTJNVASSA-N
MW322.53 g/mol
LogP6.44
Rot. Bonds15

About methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate

methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate (PubChem CID 118183083) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate
PubChem CID118183083
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Namemethyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate
SMILESCCCCCCCC[C@H]1C=C[C@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C21H38O2/c1-3-4-5-6-8-11-14-19-17-18-20(19)15-12-9-7-10-13-16-21(22)23-2/h17-20H,3-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyLJTLNERINAGPDX-VQTJNVASSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.44
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

methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate
CID 161165200
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate
CID 170848338
methyl 8-[(2R,3R)-3-octylthiiran-2-yl]octanoate
CID 13286960
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate?
The IUPAC name of methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate (CID 118183083) is methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate.
What is the SMILES notation for methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate?
The canonical SMILES for methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate is CCCCCCCC[C@H]1C=C[C@H]1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate?
The InChIKey is LJTLNERINAGPDX-VQTJNVASSA-N. The full InChI is InChI=1S/C21H38O2/c1-3-4-5-6-8-11-14-19-17-18-20(19)15-12-9-7-10-13-16-21(22)23-2/h17-20H,3-16H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate?
methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate has a molecular weight of 322.53 g/mol, XLogP of 6.44, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate is sourced from PubChem (CID 118183083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).