7-butoxy-6-methylhept-2-en-4-ol

C12H24O2 — CID 54035964

IUPAC7-butoxy-6-methylhept-2-en-4-ol
SMILESCC=CC(O)CC(C)COCCCC
InChIInChI=1S/C12H24O2/c1-4-6-8-14-10-11(3)9-12(13)7-5-2/h5,7,11-13H,4,6,8-10H2,1-3H3
InChIKeyLIYMLCCTZNIONR-UHFFFAOYSA-N
MW200.32 g/mol
LogP2.77
Rot. Bonds8

About 7-butoxy-6-methylhept-2-en-4-ol

7-butoxy-6-methylhept-2-en-4-ol (PubChem CID 54035964) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 7-butoxy-6-methylhept-2-en-4-ol.

Molecular Properties

Compound Name7-butoxy-6-methylhept-2-en-4-ol
PubChem CID54035964
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name7-butoxy-6-methylhept-2-en-4-ol
SMILESCC=CC(O)CC(C)COCCCC
InChIInChI=1S/C12H24O2/c1-4-6-8-14-10-11(3)9-12(13)7-5-2/h5,7,11-13H,4,6,8-10H2,1-3H3
InChIKeyLIYMLCCTZNIONR-UHFFFAOYSA-N
XLogP2.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-butoxy-2,4-dimethylpentanal
CID 89205159
(2S)-1-butoxypropan-2-ol
CID 54289557
(E)-2-methylhept-5-ene-1,4-diol
CID 10606868
(2S)-1-butoxy-3-methoxy-2-methylpropane
CID 90383590
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750
2-methyl-3-pentoxypropan-1-ol
CID 56616960
butane-2,3-diol;1-butoxybutane
CID 87169993
(3S,5S)-1-iodo-5-methylnon-1-en-3-ol
CID 54035971
5-butoxy-4-methoxypentan-2-ol
CID 89084947
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
(2R)-1-butoxybutan-2-ol
CID 27255938
2-methyl-3-undecoxypropan-1-ol
CID 138675065

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-6-methylhept-2-en-4-ol?
The IUPAC name of 7-butoxy-6-methylhept-2-en-4-ol (CID 54035964) is 7-butoxy-6-methylhept-2-en-4-ol.
What is the SMILES notation for 7-butoxy-6-methylhept-2-en-4-ol?
The canonical SMILES for 7-butoxy-6-methylhept-2-en-4-ol is CC=CC(O)CC(C)COCCCC.
What is the InChIKey of 7-butoxy-6-methylhept-2-en-4-ol?
The InChIKey is LIYMLCCTZNIONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-4-6-8-14-10-11(3)9-12(13)7-5-2/h5,7,11-13H,4,6,8-10H2,1-3H3.
What are the key properties of 7-butoxy-6-methylhept-2-en-4-ol?
7-butoxy-6-methylhept-2-en-4-ol has a molecular weight of 200.32 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-6-methylhept-2-en-4-ol is sourced from PubChem (CID 54035964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).