1,2-dihydroxyhenicos-12-en-3-yl acetate

C23H44O4 — CID 173087659

IUPAC1,2-dihydroxyhenicos-12-en-3-yl acetate
SMILESCCCCCCCCC=CCCCCCCCCC(OC(C)=O)C(O)CO
InChIInChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(22(26)20-24)27-21(2)25/h10-11,22-24,26H,3-9,12-20H2,1-2H3
InChIKeyKXYGROWXEMBMON-UHFFFAOYSA-N
MW384.60 g/mol
LogP5.70
Rot. Bonds19

About 1,2-dihydroxyhenicos-12-en-3-yl acetate

1,2-dihydroxyhenicos-12-en-3-yl acetate (PubChem CID 173087659) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 1,2-dihydroxyhenicos-12-en-3-yl acetate.

Molecular Properties

Compound Name1,2-dihydroxyhenicos-12-en-3-yl acetate
PubChem CID173087659
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name1,2-dihydroxyhenicos-12-en-3-yl acetate
SMILESCCCCCCCCC=CCCCCCCCCC(OC(C)=O)C(O)CO
InChIInChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(22(26)20-24)27-21(2)25/h10-11,22-24,26H,3-9,12-20H2,1-2H3
InChIKeyKXYGROWXEMBMON-UHFFFAOYSA-N
XLogP5.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 55.70
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'}

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Related Compounds

(1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate
CID 123549302
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
3-hydroxyhexadecan-4-yl acetate
CID 59845354
methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
CID 162960576
[(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate
CID 87186714
methyl 3-acetyloxy-2-dodecyloctadec-11-enoate
CID 163036755
methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate
CID 162959181
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
icos-13-en-10-yl acetate
CID 175361590
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
2-aminododec-8-en-3-yl acetate
CID 163107769

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxyhenicos-12-en-3-yl acetate?
The IUPAC name of 1,2-dihydroxyhenicos-12-en-3-yl acetate (CID 173087659) is 1,2-dihydroxyhenicos-12-en-3-yl acetate.
What is the SMILES notation for 1,2-dihydroxyhenicos-12-en-3-yl acetate?
The canonical SMILES for 1,2-dihydroxyhenicos-12-en-3-yl acetate is CCCCCCCCC=CCCCCCCCCC(OC(C)=O)C(O)CO.
What is the InChIKey of 1,2-dihydroxyhenicos-12-en-3-yl acetate?
The InChIKey is KXYGROWXEMBMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(22(26)20-24)27-21(2)25/h10-11,22-24,26H,3-9,12-20H2,1-2H3.
What are the key properties of 1,2-dihydroxyhenicos-12-en-3-yl acetate?
1,2-dihydroxyhenicos-12-en-3-yl acetate has a molecular weight of 384.60 g/mol, XLogP of 5.70, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxyhenicos-12-en-3-yl acetate is sourced from PubChem (CID 173087659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).