bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene

C36H64O4 — CID 162301368

IUPACbis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene
SMILESCCCCCC=CCC1C(CCCCCC)C=CC(CCCCCCC)C1CCCCCCC.O=C=O.O=C=O
InChIInChI=1S/C34H64.2CO2/c1-5-9-13-17-20-24-28-34-31(25-21-16-12-8-4)29-30-32(26-22-18-14-10-6-2)33(34)27-23-19-15-11-7-3;2*2-1-3/h20,24,29-34H,5-19,21-23,25-28H2,1-4H3;;
InChIKeySBRLIUJTLSITKX-UHFFFAOYSA-N
MW560.90 g/mol
LogP11.07
Rot. Bonds23

About bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene

bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene (PubChem CID 162301368) has the molecular formula C36H64O4 and a molecular weight of 560.90 g/mol. Its IUPAC name is bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene.

Molecular Properties

Compound Namebis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene
PubChem CID162301368
Molecular FormulaC36H64O4
Molecular Weight560.90 g/mol
Exact Mass560.48
IUPAC Namebis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene
SMILESCCCCCC=CCC1C(CCCCCC)C=CC(CCCCCCC)C1CCCCCCC.O=C=O.O=C=O
InChIInChI=1S/C34H64.2CO2/c1-5-9-13-17-20-24-28-34-31(25-21-16-12-8-4)29-30-32(26-22-18-14-10-6-2)33(34)27-23-19-15-11-7-3;2*2-1-3/h20,24,29-34H,5-19,21-23,25-28H2,1-4H3;;
InChIKeySBRLIUJTLSITKX-UHFFFAOYSA-N
XLogP11.07
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
CID 143109204
5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene
CID 142817733
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine
CID 155426272
9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid
CID 123916569
3,4,5,6-tetrabutylcyclohexene
CID 21497713
8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
CID 20746277
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890908
9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
CID 132530400
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951
nonacos-6-ene
CID 25200821

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene?
The IUPAC name of bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene (CID 162301368) is bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene.
What is the SMILES notation for bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene?
The canonical SMILES for bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene is CCCCCC=CCC1C(CCCCCC)C=CC(CCCCCCC)C1CCCCCCC.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene?
The InChIKey is SBRLIUJTLSITKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64.2CO2/c1-5-9-13-17-20-24-28-34-31(25-21-16-12-8-4)29-30-32(26-22-18-14-10-6-2)33(34)27-23-19-15-11-7-3;2*2-1-3/h20,24,29-34H,5-19,21-23,25-28H2,1-4H3;;.
What are the key properties of bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene?
bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene has a molecular weight of 560.90 g/mol, XLogP of 11.07, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene is sourced from PubChem (CID 162301368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).