methyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate

C21H38O4 — CID 21158537

IUPACmethyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCC(C(C)=O)C(=O)OC
InChIInChI=1S/C21H38O4/c1-4-5-6-12-15-19(23)16-13-10-8-7-9-11-14-17-20(18(2)22)21(24)25-3/h10,13,19-20,23H,4-9,11-12,14-17H2,1-3H3/b13-10-/t19-,20?/m1/s1
InChIKeySFSRMWVCKNCASA-JSUSWRHTSA-N
MW354.53 g/mol
LogP4.98
Rot. Bonds16

About methyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate

methyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate (PubChem CID 21158537) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is methyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate
PubChem CID21158537
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namemethyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCC(C(C)=O)C(=O)OC
InChIInChI=1S/C21H38O4/c1-4-5-6-12-15-19(23)16-13-10-8-7-9-11-14-17-20(18(2)22)21(24)25-3/h10,13,19-20,23H,4-9,11-12,14-17H2,1-3H3/b13-10-/t19-,20?/m1/s1
InChIKeySFSRMWVCKNCASA-JSUSWRHTSA-N
XLogP4.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Misoprostol
CID 5282381
Misoprostol acid
CID 6436406
(3R,4S,5S,7R,9E,11R,12R)-12-Ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione
CID 5282031
methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate
CID 6030697
Ebelactone B
CID 6436821
Octyldodecyl Ricinoleate
CID 87962722
Ebelactone A
CID 6436820
Enisoprost
CID 5311219
Narbonolide
CID 5282035
Misoprostol, S-
CID 9886273
8-Acetyl-12-hydroxy-(E)-10-heptadecenoic acid
CID 20322266
Woodylide A
CID 71720654

Frequently Asked Questions

What is the IUPAC name of methyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate?
The IUPAC name of methyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate (CID 21158537) is methyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for methyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate?
The canonical SMILES for methyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCC(C(C)=O)C(=O)OC.
What is the InChIKey of methyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate?
The InChIKey is SFSRMWVCKNCASA-JSUSWRHTSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-12-15-19(23)16-13-10-8-7-9-11-14-17-20(18(2)22)21(24)25-3/h10,13,19-20,23H,4-9,11-12,14-17H2,1-3H3/b13-10-/t19-,20?/m1/s1.
What are the key properties of methyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate?
methyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate has a molecular weight of 354.53 g/mol, XLogP of 4.98, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 21158537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).