3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane

C20H38OS — CID 57150197

IUPAC3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane
SMILESCCCCCC=CCSCC1COCC1CCCCCCC
InChIInChI=1S/C20H38OS/c1-3-5-7-9-11-13-15-22-18-20-17-21-16-19(20)14-12-10-8-6-4-2/h11,13,19-20H,3-10,12,14-18H2,1-2H3
InChIKeyBVXPDUHUTUKBTI-UHFFFAOYSA-N
MW326.59 g/mol
LogP6.48
Rot. Bonds14

About 3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane

3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane (PubChem CID 57150197) has the molecular formula C20H38OS and a molecular weight of 326.59 g/mol. Its IUPAC name is 3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane.

Molecular Properties

Compound Name3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane
PubChem CID57150197
Molecular FormulaC20H38OS
Molecular Weight326.59 g/mol
Exact Mass326.26
IUPAC Name3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane
SMILESCCCCCC=CCSCC1COCC1CCCCCCC
InChIInChI=1S/C20H38OS/c1-3-5-7-9-11-13-15-22-18-20-17-21-16-19(20)14-12-10-8-6-4-2/h11,13,19-20H,3-10,12,14-18H2,1-2H3
InChIKeyBVXPDUHUTUKBTI-UHFFFAOYSA-N
XLogP6.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.59
LogP ≤ 56.48
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

4,4-Dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane
CID 20582809
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CID 54388184
(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane
CID 57240776
3-Heptyl-4-(2-hex-3-enoxyethyl)thiolane
CID 57278974
2-[2-(2-Methylsulfanylethyl)hex-4-enyl]oxolane
CID 70455939
2-[2-(2-Methylsulfanylethyl)hex-3-enyl]oxolane
CID 70455942
2-(11-Hept-2-enylsulfanylundecyl)oxolane
CID 70456693
O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate
CID 88819543
2-(6-Hexylsulfanylhexyl)hexadec-10-en-1-ol
CID 123531369
(2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene
CID 126516261
2-Propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane
CID 129183475
(6E)-10-butan-2-yl-8,9-dimethyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357515

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane?
The IUPAC name of 3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane (CID 57150197) is 3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane.
What is the SMILES notation for 3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane?
The canonical SMILES for 3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane is CCCCCC=CCSCC1COCC1CCCCCCC.
What is the InChIKey of 3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane?
The InChIKey is BVXPDUHUTUKBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38OS/c1-3-5-7-9-11-13-15-22-18-20-17-21-16-19(20)14-12-10-8-6-4-2/h11,13,19-20H,3-10,12,14-18H2,1-2H3.
What are the key properties of 3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane?
3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane has a molecular weight of 326.59 g/mol, XLogP of 6.48, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-4-(oct-2-enylsulfanylmethyl)oxolane is sourced from PubChem (CID 57150197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).