1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate

C44H80O3 — CID 142268589

IUPAC1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate
SMILESC.C=C(CC)C(CCC)CC(=O)C1C(C(=C)C(C)C2CCCC2)CC2C1C2(C)C.C=CCCCO.CC.CC12CCCC13CC3C2.O
InChIInChI=1S/C27H44O.C9H14.C5H10O.C2H6.CH4.H2O/c1-8-12-21(17(3)9-2)15-24(28)25-22(16-23-26(25)27(23,6)7)19(5)18(4)20-13-10-11-14-20;1-8-3-2-4-9(8)6-7(9)5-8;1-2-3-4-5-6;1-2;;/h18,20-23,25-26H,3,5,8-16H2,1-2,4,6-7H3;7H,2-6H2,1H3;2,6H,1,3-5H2;1-2H3;1H4;1H2
InChIKeyDFULHGNUSJRRQU-UHFFFAOYSA-N
MW657.12 g/mol
LogP11.99
Rot. Bonds13

About 1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate

1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate (PubChem CID 142268589) has the molecular formula C44H80O3 and a molecular weight of 657.12 g/mol. Its IUPAC name is 1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate.

Molecular Properties

Compound Name1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate
PubChem CID142268589
Molecular FormulaC44H80O3
Molecular Weight657.12 g/mol
Exact Mass656.61
IUPAC Name1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate
SMILESC.C=C(CC)C(CCC)CC(=O)C1C(C(=C)C(C)C2CCCC2)CC2C1C2(C)C.C=CCCCO.CC.CC12CCCC13CC3C2.O
InChIInChI=1S/C27H44O.C9H14.C5H10O.C2H6.CH4.H2O/c1-8-12-21(17(3)9-2)15-24(28)25-22(16-23-26(25)27(23,6)7)19(5)18(4)20-13-10-11-14-20;1-8-3-2-4-9(8)6-7(9)5-8;1-2-3-4-5-6;1-2;;/h18,20-23,25-26H,3,5,8-16H2,1-2,4,6-7H3;7H,2-6H2,1H3;2,6H,1,3-5H2;1-2H3;1H4;1H2
InChIKeyDFULHGNUSJRRQU-UHFFFAOYSA-N
XLogP11.99
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.12
LogP ≤ 511.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate?
The IUPAC name of 1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate (CID 142268589) is 1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate.
What is the SMILES notation for 1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate?
The canonical SMILES for 1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate is C.C=C(CC)C(CCC)CC(=O)C1C(C(=C)C(C)C2CCCC2)CC2C1C2(C)C.C=CCCCO.CC.CC12CCCC13CC3C2.O.
What is the InChIKey of 1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate?
The InChIKey is DFULHGNUSJRRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O.C9H14.C5H10O.C2H6.CH4.H2O/c1-8-12-21(17(3)9-2)15-24(28)25-22(16-23-26(25)27(23,6)7)19(5)18(4)20-13-10-11-14-20;1-8-3-2-4-9(8)6-7(9)5-8;1-2-3-4-5-6;1-2;;/h18,20-23,25-26H,3,5,8-16H2,1-2,4,6-7H3;7H,2-6H2,1H3;2,6H,1,3-5H2;1-2H3;1H4;1H2.
What are the key properties of 1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate?
1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate has a molecular weight of 657.12 g/mol, XLogP of 11.99, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate is sourced from PubChem (CID 142268589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).