2-but-3-enyldecanoic acid;sulfane

C14H28O2S — CID 174631215

IUPAC2-but-3-enyldecanoic acid;sulfane
SMILESC=CCCC(CCCCCCCC)C(=O)O.S
InChIInChI=1S/C14H26O2.H2S/c1-3-5-7-8-9-10-12-13(14(15)16)11-6-4-2;/h4,13H,2-3,5-12H2,1H3,(H,15,16);1H2
InChIKeyPXQKVLKEJHPRNE-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.52
Rot. Bonds11

About 2-but-3-enyldecanoic acid;sulfane

2-but-3-enyldecanoic acid;sulfane (PubChem CID 174631215) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 2-but-3-enyldecanoic acid;sulfane.

Molecular Properties

Compound Name2-but-3-enyldecanoic acid;sulfane
PubChem CID174631215
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name2-but-3-enyldecanoic acid;sulfane
SMILESC=CCCC(CCCCCCCC)C(=O)O.S
InChIInChI=1S/C14H26O2.H2S/c1-3-5-7-8-9-10-12-13(14(15)16)11-6-4-2;/h4,13H,2-3,5-12H2,1H3,(H,15,16);1H2
InChIKeyPXQKVLKEJHPRNE-UHFFFAOYSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-pentyldec-9-enoic acid
CID 175975601
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyldecanoic acid;sulfane?
The IUPAC name of 2-but-3-enyldecanoic acid;sulfane (CID 174631215) is 2-but-3-enyldecanoic acid;sulfane.
What is the SMILES notation for 2-but-3-enyldecanoic acid;sulfane?
The canonical SMILES for 2-but-3-enyldecanoic acid;sulfane is C=CCCC(CCCCCCCC)C(=O)O.S.
What is the InChIKey of 2-but-3-enyldecanoic acid;sulfane?
The InChIKey is PXQKVLKEJHPRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2.H2S/c1-3-5-7-8-9-10-12-13(14(15)16)11-6-4-2;/h4,13H,2-3,5-12H2,1H3,(H,15,16);1H2.
What are the key properties of 2-but-3-enyldecanoic acid;sulfane?
2-but-3-enyldecanoic acid;sulfane has a molecular weight of 260.44 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyldecanoic acid;sulfane is sourced from PubChem (CID 174631215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).