8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene

C45H78 — CID 123483548

IUPAC8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene
SMILESCCC=CCC1CC12C(C)=CC(C(C)=C(C)C(C)=CC(C)(C1CC1CC(C)(CC)CCCCCCC)C(C)(C)C)CCCC2C
InChIInChI=1S/C45H78/c1-14-17-19-20-22-27-43(12,16-3)31-39-29-41(39)44(13,42(9,10)11)30-33(4)36(7)37(8)38-25-23-24-34(5)45(35(6)28-38)32-40(45)26-21-18-15-2/h18,21,28,30,34,38-41H,14-17,19-20,22-27,29,31-32H2,1-13H3
InChIKeyWBXRLIRBAKHAAO-UHFFFAOYSA-N
MW619.12 g/mol
LogP14.87
Rot. Bonds16

About 8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene

8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene (PubChem CID 123483548) has the molecular formula C45H78 and a molecular weight of 619.12 g/mol. Its IUPAC name is 8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene.

Molecular Properties

Compound Name8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene
PubChem CID123483548
Molecular FormulaC45H78
Molecular Weight619.12 g/mol
Exact Mass618.61
IUPAC Name8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene
SMILESCCC=CCC1CC12C(C)=CC(C(C)=C(C)C(C)=CC(C)(C1CC1CC(C)(CC)CCCCCCC)C(C)(C)C)CCCC2C
InChIInChI=1S/C45H78/c1-14-17-19-20-22-27-43(12,16-3)31-39-29-41(39)44(13,42(9,10)11)30-33(4)36(7)37(8)38-25-23-24-34(5)45(35(6)28-38)32-40(45)26-21-18-15-2/h18,21,28,30,34,38-41H,14-17,19-20,22-27,29,31-32H2,1-13H3
InChIKeyWBXRLIRBAKHAAO-UHFFFAOYSA-N
XLogP14.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene?
The IUPAC name of 8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene (CID 123483548) is 8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene.
What is the SMILES notation for 8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene?
The canonical SMILES for 8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene is CCC=CCC1CC12C(C)=CC(C(C)=C(C)C(C)=CC(C)(C1CC1CC(C)(CC)CCCCCCC)C(C)(C)C)CCCC2C.
What is the InChIKey of 8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene?
The InChIKey is WBXRLIRBAKHAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H78/c1-14-17-19-20-22-27-43(12,16-3)31-39-29-41(39)44(13,42(9,10)11)30-33(4)36(7)37(8)38-25-23-24-34(5)45(35(6)28-38)32-40(45)26-21-18-15-2/h18,21,28,30,34,38-41H,14-17,19-20,22-27,29,31-32H2,1-13H3.
What are the key properties of 8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene?
8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene has a molecular weight of 619.12 g/mol, XLogP of 14.87, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[2-(2-ethyl-2-methylnonyl)cyclopropyl]-3,4,6,7,7-pentamethylocta-2,4-dien-2-yl]-4,10-dimethyl-2-pent-2-enylspiro[2.7]dec-9-ene is sourced from PubChem (CID 123483548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).