5,6,7-trimethyloct-2-enoic acid

C11H20O2 — CID 173271852

IUPAC5,6,7-trimethyloct-2-enoic acid
SMILESCC(C)C(C)C(C)CC=CC(=O)O
InChIInChI=1S/C11H20O2/c1-8(2)10(4)9(3)6-5-7-11(12)13/h5,7-10H,6H2,1-4H3,(H,12,13)
InChIKeyHBTYUONTDVAHJN-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.95
Rot. Bonds5

About 5,6,7-trimethyloct-2-enoic acid

5,6,7-trimethyloct-2-enoic acid (PubChem CID 173271852) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 5,6,7-trimethyloct-2-enoic acid.

Molecular Properties

Compound Name5,6,7-trimethyloct-2-enoic acid
PubChem CID173271852
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name5,6,7-trimethyloct-2-enoic acid
SMILESCC(C)C(C)C(C)CC=CC(=O)O
InChIInChI=1S/C11H20O2/c1-8(2)10(4)9(3)6-5-7-11(12)13/h5,7-10H,6H2,1-4H3,(H,12,13)
InChIKeyHBTYUONTDVAHJN-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E,5S)-5-aminohex-2-enoic acid
CID 55284274
(E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid
CID 14931059
(5S)-5,6-dihydroxyhex-2-enoic acid
CID 56608082
2,6,7-trimethylocta-1,3-diene
CID 123885530
hepta-2,5-dienedioic acid
CID 74058962
(Z)-5-methylundec-2-enoic acid
CID 155211364
(E)-pent-2-enoic acid
CID 638122
5-ethylhepta-2,6-dienoic acid
CID 91381848
(5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 71354514
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 11149233
(E)-hex-2-enoic acid
CID 5282707
pent-2-enoic acid;hydrochloride
CID 156883966

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethyloct-2-enoic acid?
The IUPAC name of 5,6,7-trimethyloct-2-enoic acid (CID 173271852) is 5,6,7-trimethyloct-2-enoic acid.
What is the SMILES notation for 5,6,7-trimethyloct-2-enoic acid?
The canonical SMILES for 5,6,7-trimethyloct-2-enoic acid is CC(C)C(C)C(C)CC=CC(=O)O.
What is the InChIKey of 5,6,7-trimethyloct-2-enoic acid?
The InChIKey is HBTYUONTDVAHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-8(2)10(4)9(3)6-5-7-11(12)13/h5,7-10H,6H2,1-4H3,(H,12,13).
What are the key properties of 5,6,7-trimethyloct-2-enoic acid?
5,6,7-trimethyloct-2-enoic acid has a molecular weight of 184.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethyloct-2-enoic acid is sourced from PubChem (CID 173271852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).