methyl (E)-2-hydroxy-3-methylhept-3-enoate

C9H16O3 — CID 22150999

IUPACmethyl (E)-2-hydroxy-3-methylhept-3-enoate
SMILESCCC/C=C(\C)C(O)C(=O)OC
InChIInChI=1S/C9H16O3/c1-4-5-6-7(2)8(10)9(11)12-3/h6,8,10H,4-5H2,1-3H3/b7-6+
InChIKeyMMXDKKIBTHONOP-VOTSOKGWSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds4

About methyl (E)-2-hydroxy-3-methylhept-3-enoate

methyl (E)-2-hydroxy-3-methylhept-3-enoate (PubChem CID 22150999) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (E)-2-hydroxy-3-methylhept-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-hydroxy-3-methylhept-3-enoate
PubChem CID22150999
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (E)-2-hydroxy-3-methylhept-3-enoate
SMILESCCC/C=C(\C)C(O)C(=O)OC
InChIInChI=1S/C9H16O3/c1-4-5-6-7(2)8(10)9(11)12-3/h6,8,10H,4-5H2,1-3H3/b7-6+
InChIKeyMMXDKKIBTHONOP-VOTSOKGWSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-2-methylhex-2-enamide
CID 159177287
methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate
CID 11298226
dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate
CID 91747716
methyl (E)-2-methylhex-2-enoate
CID 5364816
2,3-dihydroxypropyl 2,3-dimethylhept-3-enoate
CID 173108432
3-methylhept-3-en-2-amine
CID 130574470
(E)-3-methylhept-3-en-2-amine
CID 163910373
methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate
CID 11745984
2-propan-2-yloxyhex-2-ene
CID 123193761
methyl (E)-2-acetylhex-2-enoate
CID 12838651
(E)-3-iodohept-3-en-2-one
CID 101368269
N-methoxyhept-3-en-3-amine
CID 90896355

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-hydroxy-3-methylhept-3-enoate?
The IUPAC name of methyl (E)-2-hydroxy-3-methylhept-3-enoate (CID 22150999) is methyl (E)-2-hydroxy-3-methylhept-3-enoate.
What is the SMILES notation for methyl (E)-2-hydroxy-3-methylhept-3-enoate?
The canonical SMILES for methyl (E)-2-hydroxy-3-methylhept-3-enoate is CCC/C=C(\C)C(O)C(=O)OC.
What is the InChIKey of methyl (E)-2-hydroxy-3-methylhept-3-enoate?
The InChIKey is MMXDKKIBTHONOP-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-6-7(2)8(10)9(11)12-3/h6,8,10H,4-5H2,1-3H3/b7-6+.
What are the key properties of methyl (E)-2-hydroxy-3-methylhept-3-enoate?
methyl (E)-2-hydroxy-3-methylhept-3-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-hydroxy-3-methylhept-3-enoate is sourced from PubChem (CID 22150999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).