3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane

C14H26O — CID 88563765

IUPAC3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane
SMILESC=C(C)CC(=C)OCC(CC)CCCC
InChIInChI=1S/C14H26O/c1-6-8-9-14(7-2)11-15-13(5)10-12(3)4/h14H,3,5-11H2,1-2,4H3
InChIKeyBWWMLBFSWXUYBS-UHFFFAOYSA-N
MW210.36 g/mol
LogP4.70
Rot. Bonds9

About 3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane

3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane (PubChem CID 88563765) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane.

Molecular Properties

Compound Name3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane
PubChem CID88563765
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane
SMILESC=C(C)CC(=C)OCC(CC)CCCC
InChIInChI=1S/C14H26O/c1-6-8-9-14(7-2)11-15-13(5)10-12(3)4/h14H,3,5-11H2,1-2,4H3
InChIKeyBWWMLBFSWXUYBS-UHFFFAOYSA-N
XLogP4.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl N-ethenylcarbamate
CID 21260803
3-(2-ethylhexoxy)-N,2-dimethylbut-3-en-2-amine
CID 134238611
acetic acid;2-ethylhexyl acetate
CID 159619780
5-ethyl-2-methylnon-1-ene
CID 23205953
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate
CID 139842373
[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 139671212
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane?
The IUPAC name of 3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane (CID 88563765) is 3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane.
What is the SMILES notation for 3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane?
The canonical SMILES for 3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane is C=C(C)CC(=C)OCC(CC)CCCC.
What is the InChIKey of 3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane?
The InChIKey is BWWMLBFSWXUYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-6-8-9-14(7-2)11-15-13(5)10-12(3)4/h14H,3,5-11H2,1-2,4H3.
What are the key properties of 3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane?
3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane has a molecular weight of 210.36 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpenta-1,4-dien-2-yloxymethyl)heptane is sourced from PubChem (CID 88563765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).