methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate

C23H40O5 — CID 90967713

IUPACmethyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
SMILESCCCCCC(O)C=CC1C(OC)CC(OC)C1CC=CCCCC(=O)OC
InChIInChI=1S/C23H40O5/c1-5-6-9-12-18(24)15-16-20-19(21(26-2)17-22(20)27-3)13-10-7-8-11-14-23(25)28-4/h7,10,15-16,18-22,24H,5-6,8-9,11-14,17H2,1-4H3
InChIKeySRJGFVJGDYDKGL-UHFFFAOYSA-N
MW396.57 g/mol
LogP4.44
Rot. Bonds14

About methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate

methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate (PubChem CID 90967713) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
PubChem CID90967713
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Namemethyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
SMILESCCCCCC(O)C=CC1C(OC)CC(OC)C1CC=CCCCC(=O)OC
InChIInChI=1S/C23H40O5/c1-5-6-9-12-18(24)15-16-20-19(21(26-2)17-22(20)27-3)13-10-7-8-11-14-23(25)28-4/h7,10,15-16,18-22,24H,5-6,8-9,11-14,17H2,1-4H3
InChIKeySRJGFVJGDYDKGL-UHFFFAOYSA-N
XLogP4.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol
CID 91151253
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 102116988
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 11813017
methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 70464286
methyl 7-[3,5-diacetyloxy-2-(3-acetyloxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 628789
methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 177448080
methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 14214746
methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate
CID 91064266
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate
CID 90141838
methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 67313123

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate (CID 90967713) is methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate is CCCCCC(O)C=CC1C(OC)CC(OC)C1CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate?
The InChIKey is SRJGFVJGDYDKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O5/c1-5-6-9-12-18(24)15-16-20-19(21(26-2)17-22(20)27-3)13-10-7-8-11-14-23(25)28-4/h7,10,15-16,18-22,24H,5-6,8-9,11-14,17H2,1-4H3.
What are the key properties of methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate?
methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate has a molecular weight of 396.57 g/mol, XLogP of 4.44, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 90967713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).