methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate

C25H44O3 — CID 164976587

IUPACmethyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate
SMILESCCCC[C@H](C)C[C@H](C)/C=C/[C@@H]1[C@@H](CCCC/C=C/C(=O)OC)[C@@H](O)C[C@H]1C
InChIInChI=1S/C25H44O3/c1-6-7-12-19(2)17-20(3)15-16-22-21(4)18-24(26)23(22)13-10-8-9-11-14-25(27)28-5/h11,14-16,19-24,26H,6-10,12-13,17-18H2,1-5H3/b14-11+,16-15+/t19-,20+,21+,22-,23+,24-/m0/s1
InChIKeyIXFXFAXYUDZNJX-ITEPSXSLSA-N
MW392.62 g/mol
LogP6.32
Rot. Bonds13

About methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate

methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate (PubChem CID 164976587) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate
PubChem CID164976587
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Namemethyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate
SMILESCCCC[C@H](C)C[C@H](C)/C=C/[C@@H]1[C@@H](CCCC/C=C/C(=O)OC)[C@@H](O)C[C@H]1C
InChIInChI=1S/C25H44O3/c1-6-7-12-19(2)17-20(3)15-16-22-21(4)18-24(26)23(22)13-10-8-9-11-14-25(27)28-5/h11,14-16,19-24,26H,6-10,12-13,17-18H2,1-5H3/b14-11+,16-15+/t19-,20+,21+,22-,23+,24-/m0/s1
InChIKeyIXFXFAXYUDZNJX-ITEPSXSLSA-N
XLogP6.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate with MolForge

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Related Compounds

methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate
CID 139626842
methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate
CID 157364410
methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate
CID 57115937
methyl (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoate
CID 134715739
(E)-7-[(1R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
CID 73357588
methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate
CID 57030729
methyl (E)-hept-2-enoate
CID 5368087
methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate
CID 22883829
carbon monoxide;iron;methyl (E)-octadec-2-enoate
CID 11080605
4-[(E)-3-methylhex-1-enyl]-5-[(E)-oct-2-enyl]cyclopentane-1,3-diol
CID 20612560
methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate
CID 70606698
methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate
CID 57113570

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate?
The IUPAC name of methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate (CID 164976587) is methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate?
The canonical SMILES for methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate is CCCC[C@H](C)C[C@H](C)/C=C/[C@@H]1[C@@H](CCCC/C=C/C(=O)OC)[C@@H](O)C[C@H]1C.
What is the InChIKey of methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate?
The InChIKey is IXFXFAXYUDZNJX-ITEPSXSLSA-N. The full InChI is InChI=1S/C25H44O3/c1-6-7-12-19(2)17-20(3)15-16-22-21(4)18-24(26)23(22)13-10-8-9-11-14-25(27)28-5/h11,14-16,19-24,26H,6-10,12-13,17-18H2,1-5H3/b14-11+,16-15+/t19-,20+,21+,22-,23+,24-/m0/s1.
What are the key properties of methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate?
methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate has a molecular weight of 392.62 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate is sourced from PubChem (CID 164976587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).