methyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate

C17H30O2 — CID 177221715

IUPACmethyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate
SMILESCCCC/C=C1/CC[C@@H](C(=O)OC)CC1CCCC
InChIInChI=1S/C17H30O2/c1-4-6-8-10-14-11-12-16(17(18)19-3)13-15(14)9-7-5-2/h10,15-16H,4-9,11-13H2,1-3H3/b14-10-/t15?,16-/m1/s1
InChIKeyZVEHFGBKOFPVFU-DNTJLBHNSA-N
MW266.42 g/mol
LogP4.88
Rot. Bonds7

About methyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate

methyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate (PubChem CID 177221715) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is methyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate
PubChem CID177221715
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Namemethyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate
SMILESCCCC/C=C1/CC[C@@H](C(=O)OC)CC1CCCC
InChIInChI=1S/C17H30O2/c1-4-6-8-10-14-11-12-16(17(18)19-3)13-15(14)9-7-5-2/h10,15-16H,4-9,11-13H2,1-3H3/b14-10-/t15?,16-/m1/s1
InChIKeyZVEHFGBKOFPVFU-DNTJLBHNSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.88
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

cis-methyl (1R,4R)-3-methylidene-4-pentylcyclopentane-1-carboxylate
CID 22214630
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
CID 57211613
3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983427
methyl 2-butyl-5-oxocyclopentane-1-carboxylate
CID 71412365
methyl 3-propylcyclobutane-1-carboxylate
CID 97034582
cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474
methyl 2-(2-butylcyclopropylidene)-2-chloroacetate
CID 71326726
methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate
CID 11299088
cis-methyl (1R,3S)-3-trihexylsilylcyclopentane-1-carboxylate
CID 102370573
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
methyl (Z)-9-[(2R)-2-[(Z)-hexadec-7-enyl]cyclopropylidene]non-5-enoate
CID 163001014

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate (CID 177221715) is methyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate is CCCC/C=C1/CC[C@@H](C(=O)OC)CC1CCCC.
What is the InChIKey of methyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate?
The InChIKey is ZVEHFGBKOFPVFU-DNTJLBHNSA-N. The full InChI is InChI=1S/C17H30O2/c1-4-6-8-10-14-11-12-16(17(18)19-3)13-15(14)9-7-5-2/h10,15-16H,4-9,11-13H2,1-3H3/b14-10-/t15?,16-/m1/s1.
What are the key properties of methyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate?
methyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate has a molecular weight of 266.42 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4Z)-3-butyl-4-pentylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 177221715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).