(2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene

C24H42O2S — CID 126516261

IUPAC(2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene
SMILESC=CC1C=C(CCOCCCC)S[C@@H]1/C(=C/CC)C(C)CCOCCCC
InChIInChI=1S/C24H42O2S/c1-6-10-15-25-17-13-20(5)23(12-8-3)24-21(9-4)19-22(27-24)14-18-26-16-11-7-2/h9,12,19-21,24H,4,6-8,10-11,13-18H2,1-3,5H3/b23-12+/t20?,21?,24-/m0/s1
InChIKeyUAQJVHFCVMCYFL-ACVJMBIISA-N
MW394.67 g/mol
LogP7.17
Rot. Bonds16

About (2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene

(2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene (PubChem CID 126516261) has the molecular formula C24H42O2S and a molecular weight of 394.67 g/mol. Its IUPAC name is (2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name(2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene
PubChem CID126516261
Molecular FormulaC24H42O2S
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Name(2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene
SMILESC=CC1C=C(CCOCCCC)S[C@@H]1/C(=C/CC)C(C)CCOCCCC
InChIInChI=1S/C24H42O2S/c1-6-10-15-25-17-13-20(5)23(12-8-3)24-21(9-4)19-22(27-24)14-18-26-16-11-7-2/h9,12,19-21,24H,4,6-8,10-11,13-18H2,1-3,5H3/b23-12+/t20?,21?,24-/m0/s1
InChIKeyUAQJVHFCVMCYFL-ACVJMBIISA-N
XLogP7.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene?
The IUPAC name of (2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene (CID 126516261) is (2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene.
What is the SMILES notation for (2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene?
The canonical SMILES for (2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene is C=CC1C=C(CCOCCCC)S[C@@H]1/C(=C/CC)C(C)CCOCCCC.
What is the InChIKey of (2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene?
The InChIKey is UAQJVHFCVMCYFL-ACVJMBIISA-N. The full InChI is InChI=1S/C24H42O2S/c1-6-10-15-25-17-13-20(5)23(12-8-3)24-21(9-4)19-22(27-24)14-18-26-16-11-7-2/h9,12,19-21,24H,4,6-8,10-11,13-18H2,1-3,5H3/b23-12+/t20?,21?,24-/m0/s1.
What are the key properties of (2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene?
(2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene has a molecular weight of 394.67 g/mol, XLogP of 7.17, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene is sourced from PubChem (CID 126516261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).