(2E,4E,6S)-6-methylocta-2,4-dienoic acid

C9H14O2 — CID 10888128

IUPAC(2E,4E,6S)-6-methylocta-2,4-dienoic acid
SMILESCC[C@H](C)/C=C/C=C/C(=O)O
InChIInChI=1S/C9H14O2/c1-3-8(2)6-4-5-7-9(10)11/h4-8H,3H2,1-2H3,(H,10,11)/b6-4+,7-5+/t8-/m0/s1
InChIKeyDNUJBTBPCOIYRL-QALPAXIDSA-N
MW154.21 g/mol
LogP2.23
Rot. Bonds4

About (2E,4E,6S)-6-methylocta-2,4-dienoic acid

(2E,4E,6S)-6-methylocta-2,4-dienoic acid (PubChem CID 10888128) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2E,4E,6S)-6-methylocta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,6S)-6-methylocta-2,4-dienoic acid
PubChem CID10888128
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2E,4E,6S)-6-methylocta-2,4-dienoic acid
SMILESCC[C@H](C)/C=C/C=C/C(=O)O
InChIInChI=1S/C9H14O2/c1-3-8(2)6-4-5-7-9(10)11/h4-8H,3H2,1-2H3,(H,10,11)/b6-4+,7-5+/t8-/m0/s1
InChIKeyDNUJBTBPCOIYRL-QALPAXIDSA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S)-6-methylocta-2,4-dienoic acid?
The IUPAC name of (2E,4E,6S)-6-methylocta-2,4-dienoic acid (CID 10888128) is (2E,4E,6S)-6-methylocta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,6S)-6-methylocta-2,4-dienoic acid?
The canonical SMILES for (2E,4E,6S)-6-methylocta-2,4-dienoic acid is CC[C@H](C)/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E,6S)-6-methylocta-2,4-dienoic acid?
The InChIKey is DNUJBTBPCOIYRL-QALPAXIDSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-8(2)6-4-5-7-9(10)11/h4-8H,3H2,1-2H3,(H,10,11)/b6-4+,7-5+/t8-/m0/s1.
What are the key properties of (2E,4E,6S)-6-methylocta-2,4-dienoic acid?
(2E,4E,6S)-6-methylocta-2,4-dienoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S)-6-methylocta-2,4-dienoic acid is sourced from PubChem (CID 10888128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).