[(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate

C17H32O4 — CID 102277026

IUPAC[(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate
SMILESCCCCC[C@H](/C=C/[C@H](O)[C@@H](O)CCCCC)OC(C)=O
InChIInChI=1S/C17H32O4/c1-4-6-8-10-15(21-14(3)18)12-13-17(20)16(19)11-9-7-5-2/h12-13,15-17,19-20H,4-11H2,1-3H3/b13-12+/t15-,16+,17+/m1/s1
InChIKeyCIXNTFADTKFGGT-YQQRWFEWSA-N
MW300.44 g/mol
LogP3.36
Rot. Bonds12

About [(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate

[(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate (PubChem CID 102277026) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is [(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate.

Molecular Properties

Compound Name[(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate
PubChem CID102277026
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name[(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate
SMILESCCCCC[C@H](/C=C/[C@H](O)[C@@H](O)CCCCC)OC(C)=O
InChIInChI=1S/C17H32O4/c1-4-6-8-10-15(21-14(3)18)12-13-17(20)16(19)11-9-7-5-2/h12-13,15-17,19-20H,4-11H2,1-3H3/b13-12+/t15-,16+,17+/m1/s1
InChIKeyCIXNTFADTKFGGT-YQQRWFEWSA-N
XLogP3.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.36
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

[(E)-dec-2-en-4-yl] acetate
CID 13351016
[(E)-2-oxoundec-3-en-5-yl] acetate
CID 15656036
dodeca-1,3-dien-5-yl acetate
CID 90996679
undec-1-en-3-yl acetate
CID 3023472
3-hydroxyoctan-2-yl acetate
CID 141290768
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
1-hydroxytetradecyl acetate
CID 6365614
1-acetyloxytetradecyl acetate
CID 88785738
(5-hydroxy-2-methylhenicosan-4-yl) acetate
CID 174261113
[(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate
CID 69251940
3-hydroxyhexadecan-4-yl acetate
CID 59845354
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496

Frequently Asked Questions

What is the IUPAC name of [(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate?
The IUPAC name of [(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate (CID 102277026) is [(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate.
What is the SMILES notation for [(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate?
The canonical SMILES for [(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate is CCCCC[C@H](/C=C/[C@H](O)[C@@H](O)CCCCC)OC(C)=O.
What is the InChIKey of [(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate?
The InChIKey is CIXNTFADTKFGGT-YQQRWFEWSA-N. The full InChI is InChI=1S/C17H32O4/c1-4-6-8-10-15(21-14(3)18)12-13-17(20)16(19)11-9-7-5-2/h12-13,15-17,19-20H,4-11H2,1-3H3/b13-12+/t15-,16+,17+/m1/s1.
What are the key properties of [(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate?
[(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate has a molecular weight of 300.44 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate is sourced from PubChem (CID 102277026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).