7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane

C29H52 — CID 91045891

IUPAC7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane
SMILESCC(C)=C(C)CC(C)CC1CC1(C)C1CC1C(C)CCCCCCC1CCCC1
InChIInChI=1S/C29H52/c1-21(2)24(5)17-22(3)18-26-20-29(26,6)28-19-27(28)23(4)13-9-7-8-10-14-25-15-11-12-16-25/h22-23,25-28H,7-20H2,1-6H3
InChIKeyQLMISVLXGYWMOK-UHFFFAOYSA-N
MW400.74 g/mol
LogP9.59
Rot. Bonds13

About 7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane

7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane (PubChem CID 91045891) has the molecular formula C29H52 and a molecular weight of 400.74 g/mol. Its IUPAC name is 7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane.

Molecular Properties

Compound Name7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane
PubChem CID91045891
Molecular FormulaC29H52
Molecular Weight400.74 g/mol
Exact Mass400.41
IUPAC Name7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane
SMILESCC(C)=C(C)CC(C)CC1CC1(C)C1CC1C(C)CCCCCCC1CCCC1
InChIInChI=1S/C29H52/c1-21(2)24(5)17-22(3)18-26-20-29(26,6)28-19-27(28)23(4)13-9-7-8-10-14-25-15-11-12-16-25/h22-23,25-28H,7-20H2,1-6H3
InChIKeyQLMISVLXGYWMOK-UHFFFAOYSA-N
XLogP9.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.74
LogP ≤ 59.59
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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Related Compounds

(1S,4S,6S,7R,9R,12R,14R,15S)-17,18,19,20-tetramethylheptacyclo[10.4.2.24,9.01,15.04,6.07,9.012,14]icosa-17,19-diene
CID 46919073
12-Hexaspiro[2.0.0.0.26.0.29.05.14.0.213.03]pentadecan-12-ylidenehexaspiro[2.0.0.0.26.0.29.05.14.0.213.03]pentadecane
CID 101057423
8-Cyclopropylidenedi-spiro[2.0.2.3]nonane
CID 101177781
(4S,5S,6S,7S,8S,9E)-9-[(4S,5S,6S,7S,8S)-hexaspiro[2.0.0.0.0.0.28.17.16.15.14.13]pentadecan-9-ylidene]hexaspiro[2.0.0.0.0.0.28.17.16.15.14.13]pentadecane
CID 134889487
2,7,7-Trimethyl-3-nonylbicyclo[4.1.0]hept-2-ene
CID 178250854
1,2,3,4,5,6-Hexamethylbicyclo[3.1.0]hex-2-ene
CID 291898
1-(Cyclopropacyclododecan-1-ylidene)cyclopropacyclododecane
CID 543488
1-Butyl-1-[cyclopropyl(cyclopropylidene)methyl]cyclopropane
CID 12567931
4-[1-(1,2-Dimethyl-2-propan-2-ylcyclopropyl)ethyl]-1,5,5-trimethylcyclopentene
CID 20682894
4-Butyl-1,2-ditert-butylcyclopentene
CID 20872136
2,4-Dimethyl-6-(2-methylcyclopropylidene)spiro[2.3]hexane
CID 53660330
9,11,17,18,19,19-Hexamethylbicyclo[14.3.0]nonadec-17-ene
CID 53686768

Frequently Asked Questions

What is the IUPAC name of 7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane?
The IUPAC name of 7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane (CID 91045891) is 7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane.
What is the SMILES notation for 7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane?
The canonical SMILES for 7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane is CC(C)=C(C)CC(C)CC1CC1(C)C1CC1C(C)CCCCCCC1CCCC1.
What is the InChIKey of 7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane?
The InChIKey is QLMISVLXGYWMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52/c1-21(2)24(5)17-22(3)18-26-20-29(26,6)28-19-27(28)23(4)13-9-7-8-10-14-25-15-11-12-16-25/h22-23,25-28H,7-20H2,1-6H3.
What are the key properties of 7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane?
7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane has a molecular weight of 400.74 g/mol, XLogP of 9.59, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[1-methyl-2-(2,4,5-trimethylhex-4-enyl)cyclopropyl]cyclopropyl]octylcyclopentane is sourced from PubChem (CID 91045891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).