(E)-3,3-dimethyloct-4-enoic acid

C10H18O2 — CID 20576805

IUPAC(E)-3,3-dimethyloct-4-enoic acid
SMILESCCC/C=C/C(C)(C)CC(=O)O
InChIInChI=1S/C10H18O2/c1-4-5-6-7-10(2,3)8-9(11)12/h6-7H,4-5,8H2,1-3H3,(H,11,12)/b7-6+
InChIKeyYTEPXYMNMIIVKN-VOTSOKGWSA-N
MW170.25 g/mol
LogP2.84
Rot. Bonds5

About (E)-3,3-dimethyloct-4-enoic acid

(E)-3,3-dimethyloct-4-enoic acid (PubChem CID 20576805) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E)-3,3-dimethyloct-4-enoic acid.

Molecular Properties

Compound Name(E)-3,3-dimethyloct-4-enoic acid
PubChem CID20576805
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E)-3,3-dimethyloct-4-enoic acid
SMILESCCC/C=C/C(C)(C)CC(=O)O
InChIInChI=1S/C10H18O2/c1-4-5-6-7-10(2,3)8-9(11)12/h6-7H,4-5,8H2,1-3H3,(H,11,12)/b7-6+
InChIKeyYTEPXYMNMIIVKN-VOTSOKGWSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,2-dimethylhept-3-en-1-ol
CID 130125025
(E)-2-amino-2-methylhept-3-enoic acid
CID 87097454
(Z)-3,3-dimethylnon-4-enoate
CID 90487568
methyl (E)-2,2,4,4-tetramethylnon-5-enoate
CID 134380438
2-amino-2-pent-1-enylhept-3-enoic acid
CID 155213302
(E)-2,2-dimethyloct-3-enoic acid
CID 18786053
(E)-2,2-dimethylhept-3-ene
CID 5352650
3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride
CID 173355851
dec-3-ene-1,2,2-tricarboxylic acid
CID 166453882
(E)-hex-2-enoic acid
CID 5282707
ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate
CID 23539728
docosakis(hex-2-enoic acid);phosphane
CID 174896095

Frequently Asked Questions

What is the IUPAC name of (E)-3,3-dimethyloct-4-enoic acid?
The IUPAC name of (E)-3,3-dimethyloct-4-enoic acid (CID 20576805) is (E)-3,3-dimethyloct-4-enoic acid.
What is the SMILES notation for (E)-3,3-dimethyloct-4-enoic acid?
The canonical SMILES for (E)-3,3-dimethyloct-4-enoic acid is CCC/C=C/C(C)(C)CC(=O)O.
What is the InChIKey of (E)-3,3-dimethyloct-4-enoic acid?
The InChIKey is YTEPXYMNMIIVKN-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-6-7-10(2,3)8-9(11)12/h6-7H,4-5,8H2,1-3H3,(H,11,12)/b7-6+.
What are the key properties of (E)-3,3-dimethyloct-4-enoic acid?
(E)-3,3-dimethyloct-4-enoic acid has a molecular weight of 170.25 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,3-dimethyloct-4-enoic acid is sourced from PubChem (CID 20576805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).