(4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one

C19H30O2 — CID 15866738

IUPAC(4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one
SMILESC=CCCCCCCC[C@@H]1OC(=O)C(=C)[C@@H]1CCCC=C
InChIInChI=1S/C19H30O2/c1-4-6-8-9-10-11-13-15-18-17(14-12-7-5-2)16(3)19(20)21-18/h4-5,17-18H,1-3,6-15H2/t17-,18-/m0/s1
InChIKeyRTITVLQXMIYKRQ-ROUUACIJSA-N
MW290.45 g/mol
LogP5.36
Rot. Bonds12

About (4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one

(4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one (PubChem CID 15866738) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one
PubChem CID15866738
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one
SMILESC=CCCCCCCC[C@@H]1OC(=O)C(=C)[C@@H]1CCCC=C
InChIInChI=1S/C19H30O2/c1-4-6-8-9-10-11-13-15-18-17(14-12-7-5-2)16(3)19(20)21-18/h4-5,17-18H,1-3,6-15H2/t17-,18-/m0/s1
InChIKeyRTITVLQXMIYKRQ-ROUUACIJSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze (4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one
CID 101191974
(4S,5S)-4-hex-5-enyl-3-methylidene-5-non-8-enyloxolan-2-one
CID 15866742
(3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one
CID 86656473
(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one
CID 10781286
(4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one
CID 101412430
(2R)-2-hexyl-4-methylidene-5-oxo-N-prop-2-enyloxolane-3-carboxamide
CID 89207420
2-decyl-3-pent-4-enyloxirane
CID 57481003
5-hex-5-enyloxolan-2-one
CID 15818771
heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 4248455
(2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde
CID 23271404

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one?
The IUPAC name of (4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one (CID 15866738) is (4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one.
What is the SMILES notation for (4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one?
The canonical SMILES for (4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one is C=CCCCCCCC[C@@H]1OC(=O)C(=C)[C@@H]1CCCC=C.
What is the InChIKey of (4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one?
The InChIKey is RTITVLQXMIYKRQ-ROUUACIJSA-N. The full InChI is InChI=1S/C19H30O2/c1-4-6-8-9-10-11-13-15-18-17(14-12-7-5-2)16(3)19(20)21-18/h4-5,17-18H,1-3,6-15H2/t17-,18-/m0/s1.
What are the key properties of (4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one?
(4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one has a molecular weight of 290.45 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one is sourced from PubChem (CID 15866738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).