methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate

C27H40O5 — CID 76759021

IUPACmethyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate
SMILESCCCCCC(OC(C)=O)c1ccc(C2C(O)CCC2CC=CCCCC(=O)OC)cc1
InChIInChI=1S/C27H40O5/c1-4-5-8-12-25(32-20(2)28)21-14-16-23(17-15-21)27-22(18-19-24(27)29)11-9-6-7-10-13-26(30)31-3/h6,9,14-17,22,24-25,27,29H,4-5,7-8,10-13,18-19H2,1-3H3
InChIKeyGLGSNOOIKQPWOW-UHFFFAOYSA-N
MW444.61 g/mol
LogP6.02
Rot. Bonds13

About methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate

methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate (PubChem CID 76759021) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate
PubChem CID76759021
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Namemethyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate
SMILESCCCCCC(OC(C)=O)c1ccc(C2C(O)CCC2CC=CCCCC(=O)OC)cc1
InChIInChI=1S/C27H40O5/c1-4-5-8-12-25(32-20(2)28)21-14-16-23(17-15-21)27-22(18-19-24(27)29)11-9-6-7-10-13-26(30)31-3/h6,9,14-17,22,24-25,27,29H,4-5,7-8,10-13,18-19H2,1-3H3
InChIKeyGLGSNOOIKQPWOW-UHFFFAOYSA-N
XLogP6.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 56.02
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

methyl (Z)-7-[(1R,2S,3S)-2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 59815099
methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate
CID 123304570
methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate
CID 58316643
methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate
CID 68837167
methyl (Z)-7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate
CID 69012837
methyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate
CID 69012839
1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate
CID 143863355
methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate
CID 163831108
methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 70464286
methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 70879852
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate (CID 76759021) is methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate is CCCCCC(OC(C)=O)c1ccc(C2C(O)CCC2CC=CCCCC(=O)OC)cc1.
What is the InChIKey of methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate?
The InChIKey is GLGSNOOIKQPWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O5/c1-4-5-8-12-25(32-20(2)28)21-14-16-23(17-15-21)27-22(18-19-24(27)29)11-9-6-7-10-13-26(30)31-3/h6,9,14-17,22,24-25,27,29H,4-5,7-8,10-13,18-19H2,1-3H3.
What are the key properties of methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate?
methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 444.61 g/mol, XLogP of 6.02, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 76759021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).