[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate

C16H24O2 — CID 145488508

IUPAC[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1=CC=C(C(C)CCC(C)C)CC1
InChIInChI=1S/C16H24O2/c1-5-16(17)18-15-10-8-14(9-11-15)13(4)7-6-12(2)3/h5,8,10,12-13H,1,6-7,9,11H2,2-4H3
InChIKeyRMNHESUEJKJPPV-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.39
Rot. Bonds6

About [4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate

[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate (PubChem CID 145488508) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is [4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate
PubChem CID145488508
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1=CC=C(C(C)CCC(C)C)CC1
InChIInChI=1S/C16H24O2/c1-5-16(17)18-15-10-8-14(9-11-15)13(4)7-6-12(2)3/h5,8,10,12-13H,1,6-7,9,11H2,2-4H3
InChIKeyRMNHESUEJKJPPV-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate with MolForge

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Related Compounds

Presuficidin B
CID 71607046
Methyl (2z,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate
CID 10804766
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, methyl ester, (E,E)-
CID 5366558
n-Propyl (2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate
CID 5366628
Methyl (2e,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate
CID 44448216
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, ethyl ester, (E,E)-
CID 13376403
ethyl (2E,4E)-11-ethoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21515756
6-Heptan-3-yl-4-methylpyran-2-one
CID 21520156
tert-butyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522205
CID 146684008
CID 146684008
4-Hydroxy-6-(2-methyldecyl)-pyran-2-one
CID 91825618
4-Hydroxy-6-(11-methylheptadecyl)-pyran-2-one
CID 91825619

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
The IUPAC name of [4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate (CID 145488508) is [4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate.
What is the SMILES notation for [4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
The canonical SMILES for [4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate is C=CC(=O)OC1=CC=C(C(C)CCC(C)C)CC1.
What is the InChIKey of [4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
The InChIKey is RMNHESUEJKJPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-16(17)18-15-10-8-14(9-11-15)13(4)7-6-12(2)3/h5,8,10,12-13H,1,6-7,9,11H2,2-4H3.
What are the key properties of [4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate has a molecular weight of 248.37 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate is sourced from PubChem (CID 145488508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).