methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate

C25H38O4 — CID 70621342

IUPACmethyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate
SMILESCCCCCC(O)CCC1c2ccccc2C(O)C1C/C=C\CCCC(=O)OC
InChIInChI=1S/C25H38O4/c1-3-4-7-12-19(26)17-18-21-20-13-10-11-15-22(20)25(28)23(21)14-8-5-6-9-16-24(27)29-2/h5,8,10-11,13,15,19,21,23,25-26,28H,3-4,6-7,9,12,14,16-18H2,1-2H3/b8-5-
InChIKeyDLHVLVNKRJMVIV-YVMONPNESA-N
MW402.58 g/mol
LogP5.44
Rot. Bonds13

About methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate

methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate (PubChem CID 70621342) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate
PubChem CID70621342
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Namemethyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate
SMILESCCCCCC(O)CCC1c2ccccc2C(O)C1C/C=C\CCCC(=O)OC
InChIInChI=1S/C25H38O4/c1-3-4-7-12-19(26)17-18-21-20-13-10-11-15-22(20)25(28)23(21)14-8-5-6-9-16-24(27)29-2/h5,8,10-11,13,15,19,21,23,25-26,28H,3-4,6-7,9,12,14,16-18H2,1-2H3/b8-5-
InChIKeyDLHVLVNKRJMVIV-YVMONPNESA-N
XLogP5.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate with MolForge

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Related Compounds

(Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid
CID 70621112
methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 20771051
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-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 14214746
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)-9-hydroxyoctadec-12-enoate
CID 13406970
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
methyl (Z)-7-[(1S,2S,3R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 143891778
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate (CID 70621342) is methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate is CCCCCC(O)CCC1c2ccccc2C(O)C1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate?
The InChIKey is DLHVLVNKRJMVIV-YVMONPNESA-N. The full InChI is InChI=1S/C25H38O4/c1-3-4-7-12-19(26)17-18-21-20-13-10-11-15-22(20)25(28)23(21)14-8-5-6-9-16-24(27)29-2/h5,8,10-11,13,15,19,21,23,25-26,28H,3-4,6-7,9,12,14,16-18H2,1-2H3/b8-5-.
What are the key properties of methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate?
methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate has a molecular weight of 402.58 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate is sourced from PubChem (CID 70621342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).