(3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one

C19H30O3 — CID 163029001

IUPAC(3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one
SMILESC=C1OC(=O)/C(=C/CCCCCCCCC/C=C/CC)[C@H]1O
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h4-5,15,18,20H,2-3,6-14H2,1H3/b5-4+,17-15+/t18-/m0/s1
InChIKeyCRBJARGKRKVWKY-IBVOXQKASA-N
MW306.45 g/mol
LogP4.82
Rot. Bonds11

About (3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one

(3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one (PubChem CID 163029001) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one
PubChem CID163029001
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one
SMILESC=C1OC(=O)/C(=C/CCCCCCCCC/C=C/CC)[C@H]1O
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h4-5,15,18,20H,2-3,6-14H2,1H3/b5-4+,17-15+/t18-/m0/s1
InChIKeyCRBJARGKRKVWKY-IBVOXQKASA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.82
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

(3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
CID 163018544
(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,16E)-nonadeca-3,16-diene
CID 157471321
(Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal
CID 162910919
3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 78381803
(2E,10Z)-trideca-2,10-dienal
CID 129221038
(3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one
CID 162941518
(3E,4S,5S)-4-hydroxy-5-methyl-3-undec-10-enylideneoxolan-2-one
CID 10084290
trideca-1,10-diene
CID 54351837
tridec-10-en-1-ol
CID 53427401

Frequently Asked Questions

What is the IUPAC name of (3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one?
The IUPAC name of (3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one (CID 163029001) is (3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one.
What is the SMILES notation for (3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one?
The canonical SMILES for (3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one is C=C1OC(=O)/C(=C/CCCCCCCCC/C=C/CC)[C@H]1O.
What is the InChIKey of (3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one?
The InChIKey is CRBJARGKRKVWKY-IBVOXQKASA-N. The full InChI is InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h4-5,15,18,20H,2-3,6-14H2,1H3/b5-4+,17-15+/t18-/m0/s1.
What are the key properties of (3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one?
(3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one has a molecular weight of 306.45 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one is sourced from PubChem (CID 163029001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).