methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate

C21H36O4 — CID 154236506

IUPACmethyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate
SMILESCCCCCC(=O)C=C[C@H]1C(O)CC[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H36O4/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h14-15,17,19-20,23H,3-13,16H2,1-2H3/t17-,19+,20?/m0/s1
InChIKeyQQHAYFDWXYVLFM-XRRBNZLQSA-N
MW352.52 g/mol
LogP4.59
Rot. Bonds13

About methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate

methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate (PubChem CID 154236506) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate
PubChem CID154236506
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Namemethyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate
SMILESCCCCCC(=O)C=C[C@H]1C(O)CC[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H36O4/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h14-15,17,19-20,23H,3-13,16H2,1-2H3/t17-,19+,20?/m0/s1
InChIKeyQQHAYFDWXYVLFM-XRRBNZLQSA-N
XLogP4.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl (E)-9-oxooctadec-10-enoate
CID 13173899
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
CID 18594946
methyl (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 12879965
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid
CID 5283118
methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate
CID 57051162
methyl 8-(2-octylcyclopropyl)-8-oxooctanoate
CID 543365
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
CID 70624657
methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 70464286
methyl tetradecanoate
CID 89052795

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate (CID 154236506) is methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate is CCCCCC(=O)C=C[C@H]1C(O)CC[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate?
The InChIKey is QQHAYFDWXYVLFM-XRRBNZLQSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h14-15,17,19-20,23H,3-13,16H2,1-2H3/t17-,19+,20?/m0/s1.
What are the key properties of methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate?
methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate has a molecular weight of 352.52 g/mol, XLogP of 4.59, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate is sourced from PubChem (CID 154236506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).