(3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one

C17H30O2 — CID 11437064

IUPAC(3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one
SMILESCCCCC/C=C/[C@@H]1[C@H](CCCCC)OC(=O)[C@H]1C
InChIInChI=1S/C17H30O2/c1-4-6-8-9-11-12-15-14(3)17(18)19-16(15)13-10-7-5-2/h11-12,14-16H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16-/m0/s1
InChIKeyJYBWIXJXLYXEPE-LCSYVEKBSA-N
MW266.42 g/mol
LogP4.88
Rot. Bonds9

About (3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one

(3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one (PubChem CID 11437064) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one
PubChem CID11437064
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one
SMILESCCCCC/C=C/[C@@H]1[C@H](CCCCC)OC(=O)[C@H]1C
InChIInChI=1S/C17H30O2/c1-4-6-8-9-11-12-15-14(3)17(18)19-16(15)13-10-7-5-2/h11-12,14-16H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16-/m0/s1
InChIKeyJYBWIXJXLYXEPE-LCSYVEKBSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.88
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'}

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Related Compounds

(3R,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one
CID 11196401
3-oct-1-enyloxiran-2-one
CID 90850629
4-butyl-3-methyloxetan-2-one
CID 173294472
2-[(E)-hept-1-enyl]-1,3-dioxolane-4,5-dione
CID 141004308
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
(4R)-4-[(E)-hept-1-enyl]-1,3-dioxolan-2-one
CID 11389786
(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
CID 158137059
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571
3-[(Z)-tridec-1-enyl]oxetane-2,4-dione
CID 156873685
3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927797
(3S,4R,5R)-3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927798
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one?
The IUPAC name of (3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one (CID 11437064) is (3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one?
The canonical SMILES for (3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one is CCCCC/C=C/[C@@H]1[C@H](CCCCC)OC(=O)[C@H]1C.
What is the InChIKey of (3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one?
The InChIKey is JYBWIXJXLYXEPE-LCSYVEKBSA-N. The full InChI is InChI=1S/C17H30O2/c1-4-6-8-9-11-12-15-14(3)17(18)19-16(15)13-10-7-5-2/h11-12,14-16H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16-/m0/s1.
What are the key properties of (3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one?
(3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one has a molecular weight of 266.42 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one is sourced from PubChem (CID 11437064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).