(3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one

C21H34O3 — CID 163018544

IUPAC(3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
SMILESC=C1OC(=O)/C(=C/CCCCC/C=C/CCCCCCCC)[C@@H]1O
InChIInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h10-11,17,20,22H,2-9,12-16H2,1H3/b11-10+,19-17+/t20-/m1/s1
InChIKeyRWMHGSZPUZTJHR-RAHUZWEBSA-N
MW334.50 g/mol
LogP5.60
Rot. Bonds13

About (3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one

(3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one (PubChem CID 163018544) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one.

Molecular Properties

Compound Name(3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
PubChem CID163018544
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
SMILESC=C1OC(=O)/C(=C/CCCCC/C=C/CCCCCCCC)[C@@H]1O
InChIInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h10-11,17,20,22H,2-9,12-16H2,1H3/b11-10+,19-17+/t20-/m1/s1
InChIKeyRWMHGSZPUZTJHR-RAHUZWEBSA-N
XLogP5.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3Z)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
CID 167996124
(4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one
CID 162973629
4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one
CID 85079263
(3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one
CID 163029001
3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 78381803
4-nonadec-10-enylidene-3-octadec-9-enyloxetan-2-one
CID 71414909
4-[(Z)-heptadec-8-enylidene]-3-[(Z)-hexadec-7-enyl]oxetan-2-one
CID 6436618
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
(4R,5S)-4-hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 162986154
(4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 162991818
(4R,5R)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 162991819
(E)-hexadec-6-ene
CID 5352260

Frequently Asked Questions

What is the IUPAC name of (3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one?
The IUPAC name of (3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one (CID 163018544) is (3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one.
What is the SMILES notation for (3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one?
The canonical SMILES for (3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one is C=C1OC(=O)/C(=C/CCCCC/C=C/CCCCCCCC)[C@@H]1O.
What is the InChIKey of (3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one?
The InChIKey is RWMHGSZPUZTJHR-RAHUZWEBSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h10-11,17,20,22H,2-9,12-16H2,1H3/b11-10+,19-17+/t20-/m1/s1.
What are the key properties of (3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one?
(3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one has a molecular weight of 334.50 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one is sourced from PubChem (CID 163018544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).