methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate

C21H36O2 — CID 163523544

IUPACmethyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate
SMILESCCCCCC/C=C/[C@H]1C=CC[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H36O2/c1-3-4-5-6-7-10-14-19-16-13-17-20(19)15-11-8-9-12-18-21(22)23-2/h10,13-14,16,19-20H,3-9,11-12,15,17-18H2,1-2H3/b14-10+/t19-,20-/m0/s1
InChIKeyDMVUGKLXEVVSDX-GUERIMHUSA-N
MW320.52 g/mol
LogP6.22
Rot. Bonds13

About methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate

methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate (PubChem CID 163523544) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate
PubChem CID163523544
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Namemethyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate
SMILESCCCCCC/C=C/[C@H]1C=CC[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H36O2/c1-3-4-5-6-7-10-14-19-16-13-17-20(19)15-11-8-9-12-18-21(22)23-2/h10,13-14,16,19-20H,3-9,11-12,15,17-18H2,1-2H3/b14-10+/t19-,20-/m0/s1
InChIKeyDMVUGKLXEVVSDX-GUERIMHUSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate with MolForge

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Related Compounds

(3S,4S)-3-[(E)-dec-1-enyl]-4-heptylcyclopentene
CID 22811219
methyl 8-[2-[(Z)-oct-2-enyl]cyclopropyl]octanoate
CID 69201087
methyl 8-(2-oct-2-enylcyclopropyl)octanoate
CID 69201092
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-12-enoate
CID 5364503
(3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene
CID 57204921
methyl icosa-8,11,14-trienoate
CID 519411
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate?
The IUPAC name of methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate (CID 163523544) is methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate is CCCCCC/C=C/[C@H]1C=CC[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate?
The InChIKey is DMVUGKLXEVVSDX-GUERIMHUSA-N. The full InChI is InChI=1S/C21H36O2/c1-3-4-5-6-7-10-14-19-16-13-17-20(19)15-11-8-9-12-18-21(22)23-2/h10,13-14,16,19-20H,3-9,11-12,15,17-18H2,1-2H3/b14-10+/t19-,20-/m0/s1.
What are the key properties of methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate?
methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate has a molecular weight of 320.52 g/mol, XLogP of 6.22, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate is sourced from PubChem (CID 163523544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).