1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene

C27H44 — CID 140674000

IUPAC1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene
SMILESC=CCCCC1CC(C(C2CCCC2)C(C(C)C)C(C)C)C2C=CC=CC12
InChIInChI=1S/C27H44/c1-6-7-8-15-22-18-25(24-17-12-11-16-23(22)24)27(21-13-9-10-14-21)26(19(2)3)20(4)5/h6,11-12,16-17,19-27H,1,7-10,13-15,18H2,2-5H3
InChIKeyXKOUXHDXDCHFAB-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.07
Rot. Bonds9

About 1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene

1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene (PubChem CID 140674000) has the molecular formula C27H44 and a molecular weight of 368.65 g/mol. Its IUPAC name is 1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene.

Molecular Properties

Compound Name1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene
PubChem CID140674000
Molecular FormulaC27H44
Molecular Weight368.65 g/mol
Exact Mass368.34
IUPAC Name1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene
SMILESC=CCCCC1CC(C(C2CCCC2)C(C(C)C)C(C)C)C2C=CC=CC12
InChIInChI=1S/C27H44/c1-6-7-8-15-22-18-25(24-17-12-11-16-23(22)24)27(21-13-9-10-14-21)26(19(2)3)20(4)5/h6,11-12,16-17,19-27H,1,7-10,13-15,18H2,2-5H3
InChIKeyXKOUXHDXDCHFAB-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene?
The IUPAC name of 1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene (CID 140674000) is 1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene.
What is the SMILES notation for 1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene?
The canonical SMILES for 1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene is C=CCCCC1CC(C(C2CCCC2)C(C(C)C)C(C)C)C2C=CC=CC12.
What is the InChIKey of 1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene?
The InChIKey is XKOUXHDXDCHFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44/c1-6-7-8-15-22-18-25(24-17-12-11-16-23(22)24)27(21-13-9-10-14-21)26(19(2)3)20(4)5/h6,11-12,16-17,19-27H,1,7-10,13-15,18H2,2-5H3.
What are the key properties of 1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene?
1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene has a molecular weight of 368.65 g/mol, XLogP of 8.07, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentyl-3-methyl-2-propan-2-ylbutyl)-3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-indene is sourced from PubChem (CID 140674000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).