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

C20H32O2 — CID 101191974

IUPAC(4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one
SMILESC=CCCCCCCC[C@H]1C(=C)C(=O)O[C@@H]1CCCCC=C
InChIInChI=1S/C20H32O2/c1-4-6-8-10-11-12-13-15-18-17(3)20(21)22-19(18)16-14-9-7-5-2/h4-5,18-19H,1-3,6-16H2/t18-,19+/m0/s1
InChIKeyCRQLYBNUJPHLRZ-RBUKOAKNSA-N
MW304.47 g/mol
LogP5.75
Rot. Bonds13

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

(4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one (PubChem CID 101191974) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one
PubChem CID101191974
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one
SMILESC=CCCCCCCC[C@H]1C(=C)C(=O)O[C@@H]1CCCCC=C
InChIInChI=1S/C20H32O2/c1-4-6-8-10-11-12-13-15-18-17(3)20(21)22-19(18)16-14-9-7-5-2/h4-5,18-19H,1-3,6-16H2/t18-,19+/m0/s1
InChIKeyCRQLYBNUJPHLRZ-RBUKOAKNSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.75
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'}

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Related Compounds

(4S,5S)-4-hex-5-enyl-3-methylidene-5-non-8-enyloxolan-2-one
CID 15866742
(4S,5S)-3-methylidene-5-non-8-enyl-4-pent-4-enyloxolan-2-one
CID 15866738
(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
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
(3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one
CID 122606318
(2S,3R)-2-non-8-enyl-3-[[(2S,3R)-3-pentyloxiran-2-yl]methyl]oxirane
CID 23428201

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one?
The IUPAC name of (4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one (CID 101191974) is (4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one.
What is the SMILES notation for (4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one?
The canonical SMILES for (4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one is C=CCCCCCCC[C@H]1C(=C)C(=O)O[C@@H]1CCCCC=C.
What is the InChIKey of (4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one?
The InChIKey is CRQLYBNUJPHLRZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H32O2/c1-4-6-8-10-11-12-13-15-18-17(3)20(21)22-19(18)16-14-9-7-5-2/h4-5,18-19H,1-3,6-16H2/t18-,19+/m0/s1.
What are the key properties of (4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one?
(4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one has a molecular weight of 304.47 g/mol, XLogP of 5.75, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one is sourced from PubChem (CID 101191974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).