7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid

C27H46O4 — CID 154478842

IUPAC7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
SMILESCCCCC(C)CCC=C[C@H]1CCC[C@@H]1CCCCC=C(OC1CCCCO1)C(=O)O
InChIInChI=1S/C27H46O4/c1-3-4-13-22(2)14-8-9-16-24-18-12-17-23(24)15-6-5-7-19-25(27(28)29)31-26-20-10-11-21-30-26/h9,16,19,22-24,26H,3-8,10-15,17-18,20-21H2,1-2H3,(H,28,29)/t22?,23-,24-,26?/m0/s1
InChIKeyXIKKHZCWJZSPFW-GGHGPYORSA-N
MW434.66 g/mol
LogP7.64
Rot. Bonds15

About 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid

7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid (PubChem CID 154478842) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
PubChem CID154478842
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
SMILESCCCCC(C)CCC=C[C@H]1CCC[C@@H]1CCCCC=C(OC1CCCCO1)C(=O)O
InChIInChI=1S/C27H46O4/c1-3-4-13-22(2)14-8-9-16-24-18-12-17-23(24)15-6-5-7-19-25(27(28)29)31-26-20-10-11-21-30-26/h9,16,19,22-24,26H,3-8,10-15,17-18,20-21H2,1-2H3,(H,28,29)/t22?,23-,24-,26?/m0/s1
InChIKeyXIKKHZCWJZSPFW-GGHGPYORSA-N
XLogP7.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
CID 70519486
7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
CID 54483661
7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183
7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol
CID 154152557
(Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid
CID 22801306
trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
CID 57208153
trans-(1S,2S)-1-hexyl-2-oct-1-enylcyclopentane
CID 54258252
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443
methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
CID 154307217
methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate
CID 154143928
7-[2-[(E)-oct-1-enyl]cyclopentyl]heptanamide
CID 21403181

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid?
The IUPAC name of 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid (CID 154478842) is 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid.
What is the SMILES notation for 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid?
The canonical SMILES for 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid is CCCCC(C)CCC=C[C@H]1CCC[C@@H]1CCCCC=C(OC1CCCCO1)C(=O)O.
What is the InChIKey of 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid?
The InChIKey is XIKKHZCWJZSPFW-GGHGPYORSA-N. The full InChI is InChI=1S/C27H46O4/c1-3-4-13-22(2)14-8-9-16-24-18-12-17-23(24)15-6-5-7-19-25(27(28)29)31-26-20-10-11-21-30-26/h9,16,19,22-24,26H,3-8,10-15,17-18,20-21H2,1-2H3,(H,28,29)/t22?,23-,24-,26?/m0/s1.
What are the key properties of 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid?
7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid has a molecular weight of 434.66 g/mol, XLogP of 7.64, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid is sourced from PubChem (CID 154478842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).