3-(3-methylpent-1-en-2-yloxymethyl)heptane

C14H28O — CID 58571434

IUPAC3-(3-methylpent-1-en-2-yloxymethyl)heptane
SMILESC=C(OCC(CC)CCCC)C(C)CC
InChIInChI=1S/C14H28O/c1-6-9-10-14(8-3)11-15-13(5)12(4)7-2/h12,14H,5-11H2,1-4H3
InChIKeyTUGKDRDBVRJBGJ-UHFFFAOYSA-N
MW212.38 g/mol
LogP4.78
Rot. Bonds9

About 3-(3-methylpent-1-en-2-yloxymethyl)heptane

3-(3-methylpent-1-en-2-yloxymethyl)heptane (PubChem CID 58571434) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is 3-(3-methylpent-1-en-2-yloxymethyl)heptane.

Molecular Properties

Compound Name3-(3-methylpent-1-en-2-yloxymethyl)heptane
PubChem CID58571434
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Name3-(3-methylpent-1-en-2-yloxymethyl)heptane
SMILESC=C(OCC(CC)CCCC)C(C)CC
InChIInChI=1S/C14H28O/c1-6-9-10-14(8-3)11-15-13(5)12(4)7-2/h12,14H,5-11H2,1-4H3
InChIKeyTUGKDRDBVRJBGJ-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpent-1-en-2-yloxymethyl)heptane?
The IUPAC name of 3-(3-methylpent-1-en-2-yloxymethyl)heptane (CID 58571434) is 3-(3-methylpent-1-en-2-yloxymethyl)heptane.
What is the SMILES notation for 3-(3-methylpent-1-en-2-yloxymethyl)heptane?
The canonical SMILES for 3-(3-methylpent-1-en-2-yloxymethyl)heptane is C=C(OCC(CC)CCCC)C(C)CC.
What is the InChIKey of 3-(3-methylpent-1-en-2-yloxymethyl)heptane?
The InChIKey is TUGKDRDBVRJBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O/c1-6-9-10-14(8-3)11-15-13(5)12(4)7-2/h12,14H,5-11H2,1-4H3.
What are the key properties of 3-(3-methylpent-1-en-2-yloxymethyl)heptane?
3-(3-methylpent-1-en-2-yloxymethyl)heptane has a molecular weight of 212.38 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpent-1-en-2-yloxymethyl)heptane is sourced from PubChem (CID 58571434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).