(3S,4S)-3-non-8-enyl-4-propyloxetan-2-one

C15H26O2 — CID 86576803

IUPAC(3S,4S)-3-non-8-enyl-4-propyloxetan-2-one
SMILESC=CCCCCCCC[C@@H]1C(=O)O[C@H]1CCC
InChIInChI=1S/C15H26O2/c1-3-5-6-7-8-9-10-12-13-14(11-4-2)17-15(13)16/h3,13-14H,1,4-12H2,2H3/t13-,14-/m0/s1
InChIKeyVVTDEZQTMNQOPH-KBPBESRZSA-N
MW238.37 g/mol
LogP4.24
Rot. Bonds10

About (3S,4S)-3-non-8-enyl-4-propyloxetan-2-one

(3S,4S)-3-non-8-enyl-4-propyloxetan-2-one (PubChem CID 86576803) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (3S,4S)-3-non-8-enyl-4-propyloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-non-8-enyl-4-propyloxetan-2-one
PubChem CID86576803
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(3S,4S)-3-non-8-enyl-4-propyloxetan-2-one
SMILESC=CCCCCCCC[C@@H]1C(=O)O[C@H]1CCC
InChIInChI=1S/C15H26O2/c1-3-5-6-7-8-9-10-12-13-14(11-4-2)17-15(13)16/h3,13-14H,1,4-12H2,2H3/t13-,14-/m0/s1
InChIKeyVVTDEZQTMNQOPH-KBPBESRZSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-4-ethenyl-5-nonyloxolan-2-one
CID 102462794
5-(but-3-en-1-yl)-3-propyldihydrofuran-2(3H)-one
CID 139586521
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
4-Hex-5-enyloxetan-2-one
CID 11094841
Ethyl 2-allylhexadecanoate
CID 14785825
Ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-oxohept-6-enoate
CID 129304293
9-Decenoic acid, 2,4-dimethyl-, methyl ester, (2S,4R)-(+)-
CID 560343
Diethyl (5-hexenyl)malonate
CID 10933663
9-Decenoic acid, 2,4-dimethyl-, methyl ester, (R,R)-(-)-
CID 22214889
(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
(4R)-4-dec-9-enyloxetan-2-one
CID 10584585
Ethyl 2-acetyl-3-ethenyldecanoate
CID 10912538

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-non-8-enyl-4-propyloxetan-2-one?
The IUPAC name of (3S,4S)-3-non-8-enyl-4-propyloxetan-2-one (CID 86576803) is (3S,4S)-3-non-8-enyl-4-propyloxetan-2-one.
What is the SMILES notation for (3S,4S)-3-non-8-enyl-4-propyloxetan-2-one?
The canonical SMILES for (3S,4S)-3-non-8-enyl-4-propyloxetan-2-one is C=CCCCCCCC[C@@H]1C(=O)O[C@H]1CCC.
What is the InChIKey of (3S,4S)-3-non-8-enyl-4-propyloxetan-2-one?
The InChIKey is VVTDEZQTMNQOPH-KBPBESRZSA-N. The full InChI is InChI=1S/C15H26O2/c1-3-5-6-7-8-9-10-12-13-14(11-4-2)17-15(13)16/h3,13-14H,1,4-12H2,2H3/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-3-non-8-enyl-4-propyloxetan-2-one?
(3S,4S)-3-non-8-enyl-4-propyloxetan-2-one has a molecular weight of 238.37 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-non-8-enyl-4-propyloxetan-2-one is sourced from PubChem (CID 86576803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).