12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene

C30H46 — CID 91146204

IUPAC12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene
SMILESCCC1=C2CC2C2(C3C4C(C)CCCC(CC)CC43C)CCC3C4C(C(CC1)C2)C34
InChIInChI=1S/C30H46/c1-5-18-9-7-8-17(3)27-28(29(27,4)15-18)30-13-12-21-25-24(26(21)25)20(16-30)11-10-19(6-2)22-14-23(22)30/h17-18,20-21,23-28H,5-16H2,1-4H3
InChIKeyMOKCYBYMEFSPPJ-UHFFFAOYSA-N
MW406.70 g/mol
LogP8.27
Rot. Bonds3

About 12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene

12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene (PubChem CID 91146204) has the molecular formula C30H46 and a molecular weight of 406.70 g/mol. Its IUPAC name is 12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene.

Molecular Properties

Compound Name12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene
PubChem CID91146204
Molecular FormulaC30H46
Molecular Weight406.70 g/mol
Exact Mass406.36
IUPAC Name12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene
SMILESCCC1=C2CC2C2(C3C4C(C)CCCC(CC)CC43C)CCC3C4C(C(CC1)C2)C34
InChIInChI=1S/C30H46/c1-5-18-9-7-8-17(3)27-28(29(27,4)15-18)30-13-12-21-25-24(26(21)25)20(16-30)11-10-19(6-2)22-14-23(22)30/h17-18,20-21,23-28H,5-16H2,1-4H3
InChIKeyMOKCYBYMEFSPPJ-UHFFFAOYSA-N
XLogP8.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene?
The IUPAC name of 12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene (CID 91146204) is 12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene.
What is the SMILES notation for 12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene?
The canonical SMILES for 12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene is CCC1=C2CC2C2(C3C4C(C)CCCC(CC)CC43C)CCC3C4C(C(CC1)C2)C34.
What is the InChIKey of 12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene?
The InChIKey is MOKCYBYMEFSPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46/c1-5-18-9-7-8-17(3)27-28(29(27,4)15-18)30-13-12-21-25-24(26(21)25)20(16-30)11-10-19(6-2)22-14-23(22)30/h17-18,20-21,23-28H,5-16H2,1-4H3.
What are the key properties of 12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene?
12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene has a molecular weight of 406.70 g/mol, XLogP of 8.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene is sourced from PubChem (CID 91146204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).