(Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid

C22H40O3 — CID 87495493

IUPAC(Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid
SMILESC=C(CCCCCCCCC/C=C\C[C@H](O)CCCCCC)C(=O)O
InChIInChI=1S/C22H40O3/c1-3-4-5-15-18-21(23)19-16-13-11-9-7-6-8-10-12-14-17-20(2)22(24)25/h13,16,21,23H,2-12,14-15,17-19H2,1H3,(H,24,25)/b16-13-/t21-/m1/s1
InChIKeyAYQRXWSHMMQLMN-QTIWRUEGSA-N
MW352.56 g/mol
LogP6.42
Rot. Bonds18

About (Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid

(Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid (PubChem CID 87495493) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is (Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid.

Molecular Properties

Compound Name(Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid
PubChem CID87495493
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name(Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid
SMILESC=C(CCCCCCCCC/C=C\C[C@H](O)CCCCCC)C(=O)O
InChIInChI=1S/C22H40O3/c1-3-4-5-15-18-21(23)19-16-13-11-9-7-6-8-10-12-14-17-20(2)22(24)25/h13,16,21,23H,2-12,14-15,17-19H2,1H3,(H,24,25)/b16-13-/t21-/m1/s1
InChIKeyAYQRXWSHMMQLMN-QTIWRUEGSA-N
XLogP6.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 175884069
CID 175884069
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
(Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid
CID 175741411
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc
CID 173148136
10-hydroxytricosa-12,15-dienoic acid
CID 169277481

Frequently Asked Questions

What is the IUPAC name of (Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid?
The IUPAC name of (Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid (CID 87495493) is (Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid.
What is the SMILES notation for (Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid?
The canonical SMILES for (Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid is C=C(CCCCCCCCC/C=C\C[C@H](O)CCCCCC)C(=O)O.
What is the InChIKey of (Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid?
The InChIKey is AYQRXWSHMMQLMN-QTIWRUEGSA-N. The full InChI is InChI=1S/C22H40O3/c1-3-4-5-15-18-21(23)19-16-13-11-9-7-6-8-10-12-14-17-20(2)22(24)25/h13,16,21,23H,2-12,14-15,17-19H2,1H3,(H,24,25)/b16-13-/t21-/m1/s1.
What are the key properties of (Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid?
(Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid has a molecular weight of 352.56 g/mol, XLogP of 6.42, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,15R)-15-hydroxy-2-methylidenehenicos-12-enoic acid is sourced from PubChem (CID 87495493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).