5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione

C33H62O5 — CID 140536316

IUPAC5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(C(=O)CCCCCCC)C(O)(C(=O)CCC)C(O)CO
InChIInChI=1S/C33H62O5/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-23-26-29(30(35)27-24-21-10-8-5-2)33(38,32(37)28-34)31(36)25-6-3/h15-16,29,32,34,37-38H,4-14,17-28H2,1-3H3/b16-15-
InChIKeyHWZSGRLRPVMADJ-NXVVXOECSA-N
MW538.85 g/mol
LogP8.02
Rot. Bonds28

About 5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione

5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione (PubChem CID 140536316) has the molecular formula C33H62O5 and a molecular weight of 538.85 g/mol. Its IUPAC name is 5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione.

Molecular Properties

Compound Name5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione
PubChem CID140536316
Molecular FormulaC33H62O5
Molecular Weight538.85 g/mol
Exact Mass538.46
IUPAC Name5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(C(=O)CCCCCCC)C(O)(C(=O)CCC)C(O)CO
InChIInChI=1S/C33H62O5/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-23-26-29(30(35)27-24-21-10-8-5-2)33(38,32(37)28-34)31(36)25-6-3/h15-16,29,32,34,37-38H,4-14,17-28H2,1-3H3/b16-15-
InChIKeyHWZSGRLRPVMADJ-NXVVXOECSA-N
XLogP8.02
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.85
LogP ≤ 58.02
H-Bond Donors ≤ 53
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

(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione
CID 174655833
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium
CID 173152310
11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
(Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide
CID 174815388
1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione
CID 139343116
11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione
CID 173393315

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione?
The IUPAC name of 5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione (CID 140536316) is 5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione.
What is the SMILES notation for 5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione?
The canonical SMILES for 5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione is CCCCCCCC/C=C\CCCCCCCC(C(=O)CCCCCCC)C(O)(C(=O)CCC)C(O)CO.
What is the InChIKey of 5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione?
The InChIKey is HWZSGRLRPVMADJ-NXVVXOECSA-N. The full InChI is InChI=1S/C33H62O5/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-23-26-29(30(35)27-24-21-10-8-5-2)33(38,32(37)28-34)31(36)25-6-3/h15-16,29,32,34,37-38H,4-14,17-28H2,1-3H3/b16-15-.
What are the key properties of 5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione?
5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione has a molecular weight of 538.85 g/mol, XLogP of 8.02, 28 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione is sourced from PubChem (CID 140536316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).