(3S)-3-methylhept-6-enoic acid

C8H14O2 — CID 11815469

IUPAC(3S)-3-methylhept-6-enoic acid
SMILESC=CCC[C@H](C)CC(=O)O
InChIInChI=1S/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)/t7-/m0/s1
InChIKeyPDTSTRJTHMDMHE-ZETCQYMHSA-N
MW142.20 g/mol
LogP2.06
Rot. Bonds5

About (3S)-3-methylhept-6-enoic acid

(3S)-3-methylhept-6-enoic acid (PubChem CID 11815469) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (3S)-3-methylhept-6-enoic acid.

Molecular Properties

Compound Name(3S)-3-methylhept-6-enoic acid
PubChem CID11815469
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(3S)-3-methylhept-6-enoic acid
SMILESC=CCC[C@H](C)CC(=O)O
InChIInChI=1S/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)/t7-/m0/s1
InChIKeyPDTSTRJTHMDMHE-ZETCQYMHSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylhept-6-enoic acid?
The IUPAC name of (3S)-3-methylhept-6-enoic acid (CID 11815469) is (3S)-3-methylhept-6-enoic acid.
What is the SMILES notation for (3S)-3-methylhept-6-enoic acid?
The canonical SMILES for (3S)-3-methylhept-6-enoic acid is C=CCC[C@H](C)CC(=O)O.
What is the InChIKey of (3S)-3-methylhept-6-enoic acid?
The InChIKey is PDTSTRJTHMDMHE-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)/t7-/m0/s1.
What are the key properties of (3S)-3-methylhept-6-enoic acid?
(3S)-3-methylhept-6-enoic acid has a molecular weight of 142.20 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylhept-6-enoic acid is sourced from PubChem (CID 11815469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).