(E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid

C10H18O3 — CID 5370355

IUPAC(E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid
SMILESCC(C(=O)O)C(O)/C=C/C(C)(C)C
InChIInChI=1S/C10H18O3/c1-7(9(12)13)8(11)5-6-10(2,3)4/h5-8,11H,1-4H3,(H,12,13)/b6-5+
InChIKeyHMRKOONSKVPDCJ-AATRIKPKSA-N
MW186.25 g/mol
LogP1.67
Rot. Bonds3

About (E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid

(E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid (PubChem CID 5370355) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid.

Molecular Properties

Compound Name(E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid
PubChem CID5370355
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid
SMILESCC(C(=O)O)C(O)/C=C/C(C)(C)C
InChIInChI=1S/C10H18O3/c1-7(9(12)13)8(11)5-6-10(2,3)4/h5-8,11H,1-4H3,(H,12,13)/b6-5+
InChIKeyHMRKOONSKVPDCJ-AATRIKPKSA-N
XLogP1.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoic acid
CID 10909859
(5R)-3,5-dihydroxy-2,4-dimethyloct-6-enoic acid
CID 173238489
2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid
CID 115731134
3-hydroxy-2-methylhex-5-enoic acid
CID 174792452
(4S)-4-hydroxy-2,3-dimethylpentanoic acid
CID 146599798
2-hydroxypropanoic acid
CID 87075455
(E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal
CID 142140821
2,8,8-trimethylnon-6-enoic acid
CID 57003004
2,3,3-trimethylpent-4-enoic acid
CID 549584
(E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid
CID 146682851
5-hydroxy-4,4-dimethylhex-2-enoic acid
CID 163125157
(E)-2,5-dimethylhex-3-enedioic acid
CID 22630170

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid?
The IUPAC name of (E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid (CID 5370355) is (E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid.
What is the SMILES notation for (E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid?
The canonical SMILES for (E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid is CC(C(=O)O)C(O)/C=C/C(C)(C)C.
What is the InChIKey of (E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid?
The InChIKey is HMRKOONSKVPDCJ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(9(12)13)8(11)5-6-10(2,3)4/h5-8,11H,1-4H3,(H,12,13)/b6-5+.
What are the key properties of (E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid?
(E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid has a molecular weight of 186.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid is sourced from PubChem (CID 5370355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).