1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene

C18H32 — CID 171734058

IUPAC1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene
SMILESCC(C)C1=C(C(C)C)C(C(C)C)(C(C)C)C=CC1
InChIInChI=1S/C18H32/c1-12(2)16-10-9-11-18(14(5)6,15(7)8)17(16)13(3)4/h9,11-15H,10H2,1-8H3
InChIKeyFDFJPHGEMVFJAR-UHFFFAOYSA-N
MW248.45 g/mol
LogP5.85
Rot. Bonds4

About 1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene

1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene (PubChem CID 171734058) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene
PubChem CID171734058
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene
SMILESCC(C)C1=C(C(C)C)C(C(C)C)(C(C)C)C=CC1
InChIInChI=1S/C18H32/c1-12(2)16-10-9-11-18(14(5)6,15(7)8)17(16)13(3)4/h9,11-15H,10H2,1-8H3
InChIKeyFDFJPHGEMVFJAR-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Elemene
CID 12309449
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
(6E)-6-((2E,4E,6E)-3,7-Dimethyl-2,4,6,8-nonatetraen-1-ylidene)-1,5,5-trimethylcyclohexene
CID 5287678
1,3-Cyclohexadiene, 1,5,5,6-tetramethyl-
CID 10581
epsilon-Carotene
CID 446439
3,5,5-Trimethylcyclohexene
CID 79132
4-Tert-butylcyclohex-1-ene
CID 16688
Delta-Carotene
CID 6384254
epsilon,psi-Carotene, (6R)-
CID 5281230
(6R,6'R)-epsilon-carotene
CID 12358808
3,3,5-Trimethylcyclohexene
CID 79031
delta-Elemene
CID 145925530

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene?
The IUPAC name of 1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene (CID 171734058) is 1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene.
What is the SMILES notation for 1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene?
The canonical SMILES for 1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene is CC(C)C1=C(C(C)C)C(C(C)C)(C(C)C)C=CC1.
What is the InChIKey of 1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene?
The InChIKey is FDFJPHGEMVFJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32/c1-12(2)16-10-9-11-18(14(5)6,15(7)8)17(16)13(3)4/h9,11-15H,10H2,1-8H3.
What are the key properties of 1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene?
1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene has a molecular weight of 248.45 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene is sourced from PubChem (CID 171734058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).