(E)-1-butoxy-3,7-dimethyloct-4-en-1-ol

C14H28O2 — CID 23454310

IUPAC(E)-1-butoxy-3,7-dimethyloct-4-en-1-ol
SMILESCCCCOC(O)CC(C)/C=C/CC(C)C
InChIInChI=1S/C14H28O2/c1-5-6-10-16-14(15)11-13(4)9-7-8-12(2)3/h7,9,12-15H,5-6,8,10-11H2,1-4H3/b9-7+
InChIKeyIULAPZHIHWWWER-VQHVLOKHSA-N
MW228.38 g/mol
LogP3.75
Rot. Bonds9

About (E)-1-butoxy-3,7-dimethyloct-4-en-1-ol

(E)-1-butoxy-3,7-dimethyloct-4-en-1-ol (PubChem CID 23454310) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (E)-1-butoxy-3,7-dimethyloct-4-en-1-ol.

Molecular Properties

Compound Name(E)-1-butoxy-3,7-dimethyloct-4-en-1-ol
PubChem CID23454310
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(E)-1-butoxy-3,7-dimethyloct-4-en-1-ol
SMILESCCCCOC(O)CC(C)/C=C/CC(C)C
InChIInChI=1S/C14H28O2/c1-5-6-10-16-14(15)11-13(4)9-7-8-12(2)3/h7,9,12-15H,5-6,8,10-11H2,1-4H3/b9-7+
InChIKeyIULAPZHIHWWWER-VQHVLOKHSA-N
XLogP3.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-butoxy-3,7-dimethyloct-4-enal
CID 88768375
butyl 3,7-dimethyloct-4-eneperoxoate
CID 57021385
1-butoxyethanol;1-butoxypropan-1-ol
CID 161420365
1-pentoxyethanol
CID 19598527
1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol
CID 176937133
1-undecoxybutan-1-ol
CID 139971924
1-heptacontoxyethanol
CID 169098461
1-(3-methylbutoxy)pentan-1-ol
CID 87974594
1-heptoxypropan-1-ol
CID 19598529
1-undecoxypropan-1-ol
CID 139971923
7-[(Z)-4-methylpent-1-enyl]tridecane
CID 140612974
1-octadec-9-enoxyethane-1,2-diol
CID 173099928

Frequently Asked Questions

What is the IUPAC name of (E)-1-butoxy-3,7-dimethyloct-4-en-1-ol?
The IUPAC name of (E)-1-butoxy-3,7-dimethyloct-4-en-1-ol (CID 23454310) is (E)-1-butoxy-3,7-dimethyloct-4-en-1-ol.
What is the SMILES notation for (E)-1-butoxy-3,7-dimethyloct-4-en-1-ol?
The canonical SMILES for (E)-1-butoxy-3,7-dimethyloct-4-en-1-ol is CCCCOC(O)CC(C)/C=C/CC(C)C.
What is the InChIKey of (E)-1-butoxy-3,7-dimethyloct-4-en-1-ol?
The InChIKey is IULAPZHIHWWWER-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-6-10-16-14(15)11-13(4)9-7-8-12(2)3/h7,9,12-15H,5-6,8,10-11H2,1-4H3/b9-7+.
What are the key properties of (E)-1-butoxy-3,7-dimethyloct-4-en-1-ol?
(E)-1-butoxy-3,7-dimethyloct-4-en-1-ol has a molecular weight of 228.38 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-butoxy-3,7-dimethyloct-4-en-1-ol is sourced from PubChem (CID 23454310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).