3-methylocta-3,7-diene-1-sulfonic acid

C9H16O3S — CID 175278348

IUPAC3-methylocta-3,7-diene-1-sulfonic acid
SMILESC=CCCC=C(C)CCS(=O)(=O)O
InChIInChI=1S/C9H16O3S/c1-3-4-5-6-9(2)7-8-13(10,11)12/h3,6H,1,4-5,7-8H2,2H3,(H,10,11,12)
InChIKeyYUKSTDFQLBEIPE-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.18
Rot. Bonds6

About 3-methylocta-3,7-diene-1-sulfonic acid

3-methylocta-3,7-diene-1-sulfonic acid (PubChem CID 175278348) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-methylocta-3,7-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-methylocta-3,7-diene-1-sulfonic acid
PubChem CID175278348
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-methylocta-3,7-diene-1-sulfonic acid
SMILESC=CCCC=C(C)CCS(=O)(=O)O
InChIInChI=1S/C9H16O3S/c1-3-4-5-6-9(2)7-8-13(10,11)12/h3,6H,1,4-5,7-8H2,2H3,(H,10,11,12)
InChIKeyYUKSTDFQLBEIPE-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methylnona-4,8-dienoate
CID 71333092
pent-1-ene;propane-1-sulfonic acid
CID 158327095
6-methyldeca-1,5,8-triene
CID 150645087
methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate
CID 10544590
(5E,9E,13E)-5,13,18-trimethylnonadeca-1,5,9,13,17-pentaene
CID 138968984
trimethyl(2-methylhepta-2,6-dienoxy)silane
CID 164792053
(6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid
CID 151449902
2-(but-3-enylamino)ethanesulfonic acid
CID 87607348
(4E)-4-methylnona-4,8-dien-3-one
CID 20501818
ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate
CID 11448137
ethane;(5Z)-5-methylocta-1,5-diene
CID 155705867
10-methylundeca-1,5,9-triene
CID 71330376

Frequently Asked Questions

What is the IUPAC name of 3-methylocta-3,7-diene-1-sulfonic acid?
The IUPAC name of 3-methylocta-3,7-diene-1-sulfonic acid (CID 175278348) is 3-methylocta-3,7-diene-1-sulfonic acid.
What is the SMILES notation for 3-methylocta-3,7-diene-1-sulfonic acid?
The canonical SMILES for 3-methylocta-3,7-diene-1-sulfonic acid is C=CCCC=C(C)CCS(=O)(=O)O.
What is the InChIKey of 3-methylocta-3,7-diene-1-sulfonic acid?
The InChIKey is YUKSTDFQLBEIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-4-5-6-9(2)7-8-13(10,11)12/h3,6H,1,4-5,7-8H2,2H3,(H,10,11,12).
What are the key properties of 3-methylocta-3,7-diene-1-sulfonic acid?
3-methylocta-3,7-diene-1-sulfonic acid has a molecular weight of 204.29 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylocta-3,7-diene-1-sulfonic acid is sourced from PubChem (CID 175278348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).