acetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol

C12H22O4 — CID 170851911

IUPACacetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol
SMILESCC(=O)O.CC(C)=CCCC(C)(O)C1CO1
InChIInChI=1S/C10H18O2.C2H4O2/c1-8(2)5-4-6-10(3,11)9-7-12-9;1-2(3)4/h5,9,11H,4,6-7H2,1-3H3;1H3,(H,3,4)
InChIKeyLABKXUOJDWFZSA-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.97
Rot. Bonds4

About acetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol

acetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol (PubChem CID 170851911) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is acetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol.

Molecular Properties

Compound Nameacetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol
PubChem CID170851911
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameacetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol
SMILESCC(=O)O.CC(C)=CCCC(C)(O)C1CO1
InChIInChI=1S/C10H18O2.C2H4O2/c1-8(2)5-4-6-10(3,11)9-7-12-9;1-2(3)4/h5,9,11H,4,6-7H2,1-3H3;1H3,(H,3,4)
InChIKeyLABKXUOJDWFZSA-UHFFFAOYSA-N
XLogP1.97
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol?
The IUPAC name of acetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol (CID 170851911) is acetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol.
What is the SMILES notation for acetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol?
The canonical SMILES for acetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol is CC(=O)O.CC(C)=CCCC(C)(O)C1CO1.
What is the InChIKey of acetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol?
The InChIKey is LABKXUOJDWFZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C2H4O2/c1-8(2)5-4-6-10(3,11)9-7-12-9;1-2(3)4/h5,9,11H,4,6-7H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol?
acetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol has a molecular weight of 230.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol is sourced from PubChem (CID 170851911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).