3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid

C11H16O2 — CID 173326512

IUPAC3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid
SMILESC#CCC(C(=O)O)C(C)=C(C)CC
InChIInChI=1S/C11H16O2/c1-5-7-10(11(12)13)9(4)8(3)6-2/h1,10H,6-7H2,2-4H3,(H,12,13)
InChIKeyZNKRSVNHQGTWDJ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.46
Rot. Bonds4

About 3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid

3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid (PubChem CID 173326512) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid.

Molecular Properties

Compound Name3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid
PubChem CID173326512
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid
SMILESC#CCC(C(=O)O)C(C)=C(C)CC
InChIInChI=1S/C11H16O2/c1-5-7-10(11(12)13)9(4)8(3)6-2/h1,10H,6-7H2,2-4H3,(H,12,13)
InChIKeyZNKRSVNHQGTWDJ-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-prop-1-en-2-ylpent-4-ynoic acid
CID 22614004
2-methylpent-4-ynoic acid;hydrochloride
CID 88647692
methyl 2-acetylpent-4-ynoate
CID 10725563
2-(chloromethyl)pent-4-ynoic acid
CID 175138142
(E)-2-hydroxy-3-methylpent-2-enoic acid
CID 23161417
N-pent-4-yn-2-ylpropanamide
CID 115661827
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946
2-(2-ethylpent-4-ynoylamino)propanoic acid
CID 123783253
(2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
CID 104864351
acetic acid;but-3-ynoic acid
CID 175701054
2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid
CID 107409576
8-prop-2-ynylundecane-2,6,9-trione
CID 158380827

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid?
The IUPAC name of 3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid (CID 173326512) is 3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid.
What is the SMILES notation for 3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid?
The canonical SMILES for 3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid is C#CCC(C(=O)O)C(C)=C(C)CC.
What is the InChIKey of 3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid?
The InChIKey is ZNKRSVNHQGTWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-7-10(11(12)13)9(4)8(3)6-2/h1,10H,6-7H2,2-4H3,(H,12,13).
What are the key properties of 3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid?
3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid has a molecular weight of 180.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-prop-2-ynylhex-3-enoic acid is sourced from PubChem (CID 173326512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).