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

C18H26O2 — CID 89328861

IUPAC[4-(4-propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1=CC=C(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C18H26O2/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)20-18(19)4-2/h4,10,12,14-15H,2-3,5-9,11,13H2,1H3
InChIKeyPLGVJFWHEBGLCV-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.93
Rot. Bonds5

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

[4-(4-propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate (PubChem CID 89328861) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate
PubChem CID89328861
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name[4-(4-propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1=CC=C(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C18H26O2/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)20-18(19)4-2/h4,10,12,14-15H,2-3,5-9,11,13H2,1H3
InChIKeyPLGVJFWHEBGLCV-UHFFFAOYSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
The IUPAC name of [4-(4-propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate (CID 89328861) is [4-(4-propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate.
What is the SMILES notation for [4-(4-propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
The canonical SMILES for [4-(4-propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate is C=CC(=O)OC1=CC=C(C2CCC(CCC)CC2)CC1.
What is the InChIKey of [4-(4-propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
The InChIKey is PLGVJFWHEBGLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)20-18(19)4-2/h4,10,12,14-15H,2-3,5-9,11,13H2,1H3.
What are the key properties of [4-(4-propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
[4-(4-propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate has a molecular weight of 274.40 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate is sourced from PubChem (CID 89328861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).