Heptane,3-[[(2-ethyl-1-hexen-1-yl)oxy]methyl]-

C16H32O — CID 244347

IUPAC3-(2-ethylhex-1-enoxymethyl)heptane
SMILESCCCCC(CC)COC=C(CC)CCCC
InChIInChI=1S/C16H32O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h13,16H,5-12,14H2,1-4H3
InChIKeyNNHJCFOHRZGCJX-UHFFFAOYSA-N
MW240.42 g/mol
LogP6.80
Rot. Bonds11

About Heptane,3-[[(2-ethyl-1-hexen-1-yl)oxy]methyl]-

Heptane,3-[[(2-ethyl-1-hexen-1-yl)oxy]methyl]- (PubChem CID 244347) has the molecular formula C16H32O and a molecular weight of 240.42 g/mol. Its IUPAC name is 3-(2-ethylhex-1-enoxymethyl)heptane.

Molecular Properties

Compound NameHeptane,3-[[(2-ethyl-1-hexen-1-yl)oxy]methyl]-
PubChem CID244347
Molecular FormulaC16H32O
Molecular Weight240.42 g/mol
Exact Mass240.25
IUPAC Name3-(2-ethylhex-1-enoxymethyl)heptane
SMILESCCCCC(CC)COC=C(CC)CCCC
InChIInChI=1S/C16H32O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h13,16H,5-12,14H2,1-4H3
InChIKeyNNHJCFOHRZGCJX-UHFFFAOYSA-N
XLogP6.80
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity184

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.42
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Sec-butyl-2,3-dihydrofuran
CID 566088
tributyl-[(E)-1-(cyclohexylmethoxy)hex-1-en-2-yl]stannane
CID 14970173
Furan, 2,3-dihydro-4-(1-methylpropyl)-, (S)-
CID 22215322
3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane
CID 5356349
(3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane
CID 22828545
3,5-diethyl-3,4-dihydro-2H-pyran
CID 23124404
3-[6-[6-(2-Ethylhex-1-enoxy)hexoxy]hexoxymethylidene]heptane
CID 56607758
1-(2-Ethylhex-1-enoxy)dodecane
CID 57032013
1-(2-Ethylhex-1-enoxy)octane
CID 57072324
3-[6-(2-Ethylhex-1-enoxy)hexoxymethylidene]heptane
CID 57107894
1-(2-Methylpent-1-enoxy)dodecane
CID 57175839
4-Ethyl-1-(4-ethyloct-1-enoxy)oct-1-ene
CID 57316584

Frequently Asked Questions

What is the IUPAC name of Heptane,3-[[(2-ethyl-1-hexen-1-yl)oxy]methyl]-?
The IUPAC name of Heptane,3-[[(2-ethyl-1-hexen-1-yl)oxy]methyl]- (CID 244347) is 3-(2-ethylhex-1-enoxymethyl)heptane.
What is the SMILES notation for Heptane,3-[[(2-ethyl-1-hexen-1-yl)oxy]methyl]-?
The canonical SMILES for Heptane,3-[[(2-ethyl-1-hexen-1-yl)oxy]methyl]- is CCCCC(CC)COC=C(CC)CCCC.
What is the InChIKey of Heptane,3-[[(2-ethyl-1-hexen-1-yl)oxy]methyl]-?
The InChIKey is NNHJCFOHRZGCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h13,16H,5-12,14H2,1-4H3.
What are the key properties of Heptane,3-[[(2-ethyl-1-hexen-1-yl)oxy]methyl]-?
Heptane,3-[[(2-ethyl-1-hexen-1-yl)oxy]methyl]- has a molecular weight of 240.42 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Heptane,3-[[(2-ethyl-1-hexen-1-yl)oxy]methyl]- is sourced from PubChem (CID 244347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).