trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane

C18H34 — CID 57208153

IUPACtrans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
SMILESCCCCCC=C[C@H]1CCC[C@@H]1CCCCCC
InChIInChI=1S/C18H34/c1-3-5-7-9-11-14-18-16-12-15-17(18)13-10-8-6-4-2/h11,14,17-18H,3-10,12-13,15-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyIHZORMYTYOSCSD-ROUUACIJSA-N
MW250.47 g/mol
LogP6.51
Rot. Bonds10

About trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane

trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane (PubChem CID 57208153) has the molecular formula C18H34 and a molecular weight of 250.47 g/mol. Its IUPAC name is trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane.

Molecular Properties

Compound Nametrans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
PubChem CID57208153
Molecular FormulaC18H34
Molecular Weight250.47 g/mol
Exact Mass250.27
IUPAC Nametrans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
SMILESCCCCCC=C[C@H]1CCC[C@@H]1CCCCCC
InChIInChI=1S/C18H34/c1-3-5-7-9-11-14-18-16-12-15-17(18)13-10-8-6-4-2/h11,14,17-18H,3-10,12-13,15-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyIHZORMYTYOSCSD-ROUUACIJSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.47
LogP ≤ 56.51
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

trans-(1S,2S)-1-hexyl-2-oct-1-enylcyclopentane
CID 54258252
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443
7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptane-1,1,1-triol
CID 22806593
7-[2-[(E)-oct-1-enyl]cyclopentyl]heptanamide
CID 21403181
7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183
trans-(1S,2R)-1-dec-1-enyl-2-hept-2-enylcyclopentane
CID 54243743
2-[4-[(1R,2S)-2-non-1-enylcyclopentyl]butylsulfanyl]acetic acid
CID 57306372
2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid
CID 57231144
1-pent-1-enyl-2-[4-(4-pentylcyclohexyl)butyl]cyclohexane
CID 173282079
8-[(1R,2S)-2-oct-1-enylcyclopentyl]oct-6-en-1-ol
CID 54134891
methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate
CID 154143928

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane?
The IUPAC name of trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane (CID 57208153) is trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane.
What is the SMILES notation for trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane?
The canonical SMILES for trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane is CCCCCC=C[C@H]1CCC[C@@H]1CCCCCC.
What is the InChIKey of trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane?
The InChIKey is IHZORMYTYOSCSD-ROUUACIJSA-N. The full InChI is InChI=1S/C18H34/c1-3-5-7-9-11-14-18-16-12-15-17(18)13-10-8-6-4-2/h11,14,17-18H,3-10,12-13,15-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane?
trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane has a molecular weight of 250.47 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane is sourced from PubChem (CID 57208153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).