[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate

C18H22O2 — CID 101152307

IUPAC[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H22O2/c1-13(2)16-10-6-15(7-11-16)12-20-18(19)17-8-4-14(3)5-9-17/h4-6,8-9,16H,1,7,10-12H2,2-3H3/t16-/m1/s1
InChIKeyYKMZEJFIMQTSRN-MRXNPFEDSA-N
MW270.37 g/mol
LogP4.45
Rot. Bonds4

About [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate

[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate (PubChem CID 101152307) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate
PubChem CID101152307
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H22O2/c1-13(2)16-10-6-15(7-11-16)12-20-18(19)17-8-4-14(3)5-9-17/h4-6,8-9,16H,1,7,10-12H2,2-3H3/t16-/m1/s1
InChIKeyYKMZEJFIMQTSRN-MRXNPFEDSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate
CID 58512647
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl cyclohexanecarboxylate
CID 134301847
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 102559492
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite
CID 162522511
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate
CID 99859464
2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl prop-2-enoate
CID 102248268
3-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propanoic acid
CID 10583976
(4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid
CID 118596934
prop-2-enyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
CID 58895172
3-(4-prop-1-en-2-ylcyclohexen-1-yl)propan-1-ol
CID 15222644
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one
CID 23659548

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate?
The IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate (CID 101152307) is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate is C=C(C)[C@@H]1CC=C(COC(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate?
The InChIKey is YKMZEJFIMQTSRN-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22O2/c1-13(2)16-10-6-15(7-11-16)12-20-18(19)17-8-4-14(3)5-9-17/h4-6,8-9,16H,1,7,10-12H2,2-3H3/t16-/m1/s1.
What are the key properties of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate?
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate has a molecular weight of 270.37 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 101152307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).