3-chloro-4,4-bis(methoxymethyl)hept-1-ene

C11H21ClO2 — CID 176894836

IUPAC3-chloro-4,4-bis(methoxymethyl)hept-1-ene
SMILESC=CC(Cl)C(CCC)(COC)COC
InChIInChI=1S/C11H21ClO2/c1-5-7-11(8-13-3,9-14-4)10(12)6-2/h6,10H,2,5,7-9H2,1,3-4H3
InChIKeyNKVASXJAZRRUKA-UHFFFAOYSA-N
MW220.74 g/mol
LogP2.86
Rot. Bonds8

About 3-chloro-4,4-bis(methoxymethyl)hept-1-ene

3-chloro-4,4-bis(methoxymethyl)hept-1-ene (PubChem CID 176894836) has the molecular formula C11H21ClO2 and a molecular weight of 220.74 g/mol. Its IUPAC name is 3-chloro-4,4-bis(methoxymethyl)hept-1-ene.

Molecular Properties

Compound Name3-chloro-4,4-bis(methoxymethyl)hept-1-ene
PubChem CID176894836
Molecular FormulaC11H21ClO2
Molecular Weight220.74 g/mol
Exact Mass220.12
IUPAC Name3-chloro-4,4-bis(methoxymethyl)hept-1-ene
SMILESC=CC(Cl)C(CCC)(COC)COC
InChIInChI=1S/C11H21ClO2/c1-5-7-11(8-13-3,9-14-4)10(12)6-2/h6,10H,2,5,7-9H2,1,3-4H3
InChIKeyNKVASXJAZRRUKA-UHFFFAOYSA-N
XLogP2.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.74
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,4-bis(methoxymethyl)hept-1-ene?
The IUPAC name of 3-chloro-4,4-bis(methoxymethyl)hept-1-ene (CID 176894836) is 3-chloro-4,4-bis(methoxymethyl)hept-1-ene.
What is the SMILES notation for 3-chloro-4,4-bis(methoxymethyl)hept-1-ene?
The canonical SMILES for 3-chloro-4,4-bis(methoxymethyl)hept-1-ene is C=CC(Cl)C(CCC)(COC)COC.
What is the InChIKey of 3-chloro-4,4-bis(methoxymethyl)hept-1-ene?
The InChIKey is NKVASXJAZRRUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO2/c1-5-7-11(8-13-3,9-14-4)10(12)6-2/h6,10H,2,5,7-9H2,1,3-4H3.
What are the key properties of 3-chloro-4,4-bis(methoxymethyl)hept-1-ene?
3-chloro-4,4-bis(methoxymethyl)hept-1-ene has a molecular weight of 220.74 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,4-bis(methoxymethyl)hept-1-ene is sourced from PubChem (CID 176894836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).