2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate

C19H24O2 — CID 20838599

IUPAC2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate
SMILESCC1=CC[C@@H](C(C)(C)OC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H24O2/c1-15-9-12-17(13-10-15)19(2,3)21-18(20)14-11-16-7-5-4-6-8-16/h4-9,11,14,17H,10,12-13H2,1-3H3/b14-11+/t17-/m1/s1
InChIKeyCKYQZYGVFMSSKH-GWKQRERASA-N
MW284.40 g/mol
LogP4.77
Rot. Bonds4

About 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate

2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate (PubChem CID 20838599) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate
PubChem CID20838599
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate
SMILESCC1=CC[C@@H](C(C)(C)OC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H24O2/c1-15-9-12-17(13-10-15)19(2,3)21-18(20)14-11-16-7-5-4-6-8-16/h4-9,11,14,17H,10,12-13H2,1-3H3/b14-11+/t17-/m1/s1
InChIKeyCKYQZYGVFMSSKH-GWKQRERASA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-4-ylpropan-2-yl (E)-3-phenylprop-2-enoate
CID 155075699
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate
CID 91754109
(E)-1-(4-tert-butylcyclohexen-1-yl)-3-phenylprop-2-en-1-one
CID 46910418
1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
CID 101137295
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate
CID 91711153
[(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate
CID 680309
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate
CID 154628440
methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate
CID 5377124
2-[2-(3-phenylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 3-phenylprop-2-enoate
CID 139630857
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate
CID 16537
(4-tert-butylcyclohexyl) 3-phenylprop-2-enoate
CID 154628422
2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate
CID 155605294

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate?
The IUPAC name of 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate (CID 20838599) is 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate is CC1=CC[C@@H](C(C)(C)OC(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate?
The InChIKey is CKYQZYGVFMSSKH-GWKQRERASA-N. The full InChI is InChI=1S/C19H24O2/c1-15-9-12-17(13-10-15)19(2,3)21-18(20)14-11-16-7-5-4-6-8-16/h4-9,11,14,17H,10,12-13H2,1-3H3/b14-11+/t17-/m1/s1.
What are the key properties of 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate?
2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate has a molecular weight of 284.40 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 20838599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).