buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene

C26H40 — CID 165057381

IUPACbuta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene
SMILESC1=CCC(CC2CC=CCC2)CC1.C=CC=C.C=CCC1CC=CCC1
InChIInChI=1S/C13H20.C9H14.C4H6/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-6-9-7-4-3-5-8-9;1-3-4-2/h1-3,5,12-13H,4,6-11H2;2-4,9H,1,5-8H2;3-4H,1-2H2
InChIKeyQQKLTUHPCFZDSV-UHFFFAOYSA-N
MW352.61 g/mol
LogP8.37
Rot. Bonds5

About buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene

buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene (PubChem CID 165057381) has the molecular formula C26H40 and a molecular weight of 352.61 g/mol. Its IUPAC name is buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene.

Molecular Properties

Compound Namebuta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene
PubChem CID165057381
Molecular FormulaC26H40
Molecular Weight352.61 g/mol
Exact Mass352.31
IUPAC Namebuta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene
SMILESC1=CCC(CC2CC=CCC2)CC1.C=CC=C.C=CCC1CC=CCC1
InChIInChI=1S/C13H20.C9H14.C4H6/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-6-9-7-4-3-5-8-9;1-3-4-2/h1-3,5,12-13H,4,6-11H2;2-4,9H,1,5-8H2;3-4H,1-2H2
InChIKeyQQKLTUHPCFZDSV-UHFFFAOYSA-N
XLogP8.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.61
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene with MolForge

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Launch Full Analysis

Related Compounds

1-cyclohex-3-en-1-ylpent-4-en-2-one
CID 12734511
4-[(E)-pent-2-enyl]cyclohexene
CID 91748880
4-ethenylcyclohexene;hexa-1,5-diene
CID 18984285
2-(cyclohex-3-en-1-ylmethyl)aziridine
CID 89298763
1-cyclohex-3-en-1-ylbut-3-en-2-one
CID 130029424
6-ethenyl-4-ethylcyclooctene
CID 123640243
(4R)-4-(iodomethyl)cyclohexene
CID 11770032
4-[(Z)-hex-2-en-4-ynyl]cyclohexene
CID 163467133
2-(cyclohex-3-en-1-ylmethyl)prop-2-enal
CID 23066946
4-(cyclohex-3-en-1-ylmethyl)oxolan-2-one
CID 66596132
(Z)-8-cyclohex-3-en-1-yloct-6-enal
CID 142978159
4-ethenylcyclohexene;bis(oxygen(2-));titanium(4+)
CID 162256145

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene?
The IUPAC name of buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene (CID 165057381) is buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene.
What is the SMILES notation for buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene?
The canonical SMILES for buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene is C1=CCC(CC2CC=CCC2)CC1.C=CC=C.C=CCC1CC=CCC1.
What is the InChIKey of buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene?
The InChIKey is QQKLTUHPCFZDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C9H14.C4H6/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-6-9-7-4-3-5-8-9;1-3-4-2/h1-3,5,12-13H,4,6-11H2;2-4,9H,1,5-8H2;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene?
buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene has a molecular weight of 352.61 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene is sourced from PubChem (CID 165057381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).