acetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol

C13H26O4 — CID 71401661

IUPACacetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol
SMILESCC(=O)O.COC(C)(C)C=CCC(C)CCO
InChIInChI=1S/C11H22O2.C2H4O2/c1-10(7-9-12)6-5-8-11(2,3)13-4;1-2(3)4/h5,8,10,12H,6-7,9H2,1-4H3;1H3,(H,3,4)
InChIKeyFVDJMAATCWDPNY-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.47
Rot. Bonds6

About acetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol

acetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol (PubChem CID 71401661) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is acetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol.

Molecular Properties

Compound Nameacetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol
PubChem CID71401661
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Nameacetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol
SMILESCC(=O)O.COC(C)(C)C=CCC(C)CCO
InChIInChI=1S/C11H22O2.C2H4O2/c1-10(7-9-12)6-5-8-11(2,3)13-4;1-2(3)4/h5,8,10,12H,6-7,9H2,1-4H3;1H3,(H,3,4)
InChIKeyFVDJMAATCWDPNY-UHFFFAOYSA-N
XLogP2.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,3R)-3,7-dimethyloct-5-ene-1,7-diol
CID 14866289
acetic acid;formic acid;3-methylpentane-1,5-diol
CID 87753829
(Z)-4-methoxy-4-methylpent-2-enoic acid
CID 175756379
acetic acid;3,7-dimethylocta-1,6-dien-3-ol;3,7-dimethyloct-6-en-1-ol
CID 174949943
5-methoxy-5-methylhex-3-enal
CID 91609097
(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-ol
CID 86735110
(E)-6,9,9-trimethyldec-3-en-2-one
CID 21437534
(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 22235072
6,10,10-trimethylundec-3-en-2-one
CID 54202410
methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437723
propan-2-yl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 16722132
propan-2-yl (7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 6710719

Frequently Asked Questions

What is the IUPAC name of acetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol?
The IUPAC name of acetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol (CID 71401661) is acetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol.
What is the SMILES notation for acetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol?
The canonical SMILES for acetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol is CC(=O)O.COC(C)(C)C=CCC(C)CCO.
What is the InChIKey of acetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol?
The InChIKey is FVDJMAATCWDPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C2H4O2/c1-10(7-9-12)6-5-8-11(2,3)13-4;1-2(3)4/h5,8,10,12H,6-7,9H2,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol?
acetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol has a molecular weight of 246.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol is sourced from PubChem (CID 71401661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).