3-(2-ethylhexa-1,3-dienoxymethyl)heptane

C16H30O — CID 54556173

IUPAC3-(2-ethylhexa-1,3-dienoxymethyl)heptane
SMILESCCC=CC(=COCC(CC)CCCC)CC
InChIInChI=1S/C16H30O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h9,11,13,16H,5-8,10,12,14H2,1-4H3
InChIKeyZNHVLWQFKKABOC-UHFFFAOYSA-N
MW238.41 g/mol
LogP5.48
Rot. Bonds10

About 3-(2-ethylhexa-1,3-dienoxymethyl)heptane

3-(2-ethylhexa-1,3-dienoxymethyl)heptane (PubChem CID 54556173) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 3-(2-ethylhexa-1,3-dienoxymethyl)heptane.

Molecular Properties

Compound Name3-(2-ethylhexa-1,3-dienoxymethyl)heptane
PubChem CID54556173
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name3-(2-ethylhexa-1,3-dienoxymethyl)heptane
SMILESCCC=CC(=COCC(CC)CCCC)CC
InChIInChI=1S/C16H30O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h9,11,13,16H,5-8,10,12,14H2,1-4H3
InChIKeyZNHVLWQFKKABOC-UHFFFAOYSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.41
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 88905328
2-Fluoro-3-(5-methoxy-3-methylpent-1-en-2-yl)cycloocta-1,3,5-triene
CID 123464154
(1E,4Z)-5-[(Z)-1,2-difluoroethenyl]-1-ethoxy-6,9-dimethyldeca-1,4-diene
CID 144455392
Citronellyl vinyl ether
CID 22320909
(3R,6R)-3-methyl-6-[1-[(1E)-2-methylbuta-1,3-dienoxy]propan-2-yl]cyclohexene
CID 14467453
Citronellyl hexylate
CID 129702377
lithium 5-[(2S)-2-methylhex-5-enyl]-3H-furan-3-ide
CID 134892754
1-Methoxy-5-methyl-3-methylenecyclohexene
CID 144366
(Z,6E,7E)-2,2-difluoro-7-(methoxymethylidene)-6-prop-2-enylidene-8-propylundec-4-ene
CID 143495768
(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene
CID 145122371
4-(Methoxymethyl)-1-methylcyclohexene
CID 12523889
3,4,5,5a-Tetrahydro-2-benzoxepine
CID 20334968

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexa-1,3-dienoxymethyl)heptane?
The IUPAC name of 3-(2-ethylhexa-1,3-dienoxymethyl)heptane (CID 54556173) is 3-(2-ethylhexa-1,3-dienoxymethyl)heptane.
What is the SMILES notation for 3-(2-ethylhexa-1,3-dienoxymethyl)heptane?
The canonical SMILES for 3-(2-ethylhexa-1,3-dienoxymethyl)heptane is CCC=CC(=COCC(CC)CCCC)CC.
What is the InChIKey of 3-(2-ethylhexa-1,3-dienoxymethyl)heptane?
The InChIKey is ZNHVLWQFKKABOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h9,11,13,16H,5-8,10,12,14H2,1-4H3.
What are the key properties of 3-(2-ethylhexa-1,3-dienoxymethyl)heptane?
3-(2-ethylhexa-1,3-dienoxymethyl)heptane has a molecular weight of 238.41 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexa-1,3-dienoxymethyl)heptane is sourced from PubChem (CID 54556173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).