cyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene

C28H42 — CID 143978421

IUPACcyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene
SMILESC1=CCCC=C1.C=CC(C/C=C/CC1CCC(C)CC1)CCC1=CCCC=C1
InChIInChI=1S/C22H34.C6H8/c1-3-20(17-18-21-10-5-4-6-11-21)9-7-8-12-22-15-13-19(2)14-16-22;1-2-4-6-5-3-1/h3,5,7-8,10-11,19-20,22H,1,4,6,9,12-18H2,2H3;1-4H,5-6H2/b8-7+;
InChIKeySHBASCZSHVKDSC-USRGLUTNSA-N
MW378.64 g/mol
LogP8.90
Rot. Bonds8

About cyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene

cyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene (PubChem CID 143978421) has the molecular formula C28H42 and a molecular weight of 378.64 g/mol. Its IUPAC name is cyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Namecyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene
PubChem CID143978421
Molecular FormulaC28H42
Molecular Weight378.64 g/mol
Exact Mass378.33
IUPAC Namecyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene
SMILESC1=CCCC=C1.C=CC(C/C=C/CC1CCC(C)CC1)CCC1=CCCC=C1
InChIInChI=1S/C22H34.C6H8/c1-3-20(17-18-21-10-5-4-6-11-21)9-7-8-12-22-15-13-19(2)14-16-22;1-2-4-6-5-3-1/h3,5,7-8,10-11,19-20,22H,1,4,6,9,12-18H2,2H3;1-4H,5-6H2/b8-7+;
InChIKeySHBASCZSHVKDSC-USRGLUTNSA-N
XLogP8.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 58.90
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

2-(3-prop-1-enyloct-5-enyl)cyclohexa-1,3-diene
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CID 145255742
N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylethenamine
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CID 168915524
cyclohexa-1,5-dien-1-ylmethyl 5-methylpiperidine-2-carboxylate
CID 145375430
5-(cyclohexa-1,5-dien-1-ylmethyl)-6-methylcyclohexa-1,3-diene
CID 163985735
(Z)-N'-[2-[3-(4-cyclohexa-1,5-dien-1-ylbutan-2-yl)cyclobutyl]ethyl]-N,2-bis(ethenyl)but-2-enimidamide;ethane
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1-[(E)-but-2-enyl]-4-(4-methylcyclohexyl)cyclohexane
CID 20734074
[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]methanol
CID 118281619
2-cyclohexa-1,5-dien-1-ylethylbenzene;ethane
CID 143424026

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene?
The IUPAC name of cyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene (CID 143978421) is cyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene.
What is the SMILES notation for cyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene?
The canonical SMILES for cyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene is C1=CCCC=C1.C=CC(C/C=C/CC1CCC(C)CC1)CCC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene?
The InChIKey is SHBASCZSHVKDSC-USRGLUTNSA-N. The full InChI is InChI=1S/C22H34.C6H8/c1-3-20(17-18-21-10-5-4-6-11-21)9-7-8-12-22-15-13-19(2)14-16-22;1-2-4-6-5-3-1/h3,5,7-8,10-11,19-20,22H,1,4,6,9,12-18H2,2H3;1-4H,5-6H2/b8-7+;.
What are the key properties of cyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene?
cyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene has a molecular weight of 378.64 g/mol, XLogP of 8.90, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene;2-[(E)-3-ethenyl-7-(4-methylcyclohexyl)hept-5-enyl]cyclohexa-1,3-diene is sourced from PubChem (CID 143978421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).