(E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene

C16H31ClO2 — CID 19985373

IUPAC(E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene
SMILESCOCC(C/C=C/CC(C)(C)CCl)(COC)C(C)C
InChIInChI=1S/C16H31ClO2/c1-14(2)16(12-18-5,13-19-6)10-8-7-9-15(3,4)11-17/h7-8,14H,9-13H2,1-6H3/b8-7+
InChIKeyRNMJNXYUKDUSNQ-BQYQJAHWSA-N
MW290.88 g/mol
LogP4.52
Rot. Bonds10

About (E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene

(E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene (PubChem CID 19985373) has the molecular formula C16H31ClO2 and a molecular weight of 290.88 g/mol. Its IUPAC name is (E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene.

Molecular Properties

Compound Name(E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene
PubChem CID19985373
Molecular FormulaC16H31ClO2
Molecular Weight290.88 g/mol
Exact Mass290.20
IUPAC Name(E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene
SMILESCOCC(C/C=C/CC(C)(C)CCl)(COC)C(C)C
InChIInChI=1S/C16H31ClO2/c1-14(2)16(12-18-5,13-19-6)10-8-7-9-15(3,4)11-17/h7-8,14H,9-13H2,1-6H3/b8-7+
InChIKeyRNMJNXYUKDUSNQ-BQYQJAHWSA-N
XLogP4.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.88
LogP ≤ 54.52
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 (E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene?
The IUPAC name of (E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene (CID 19985373) is (E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene.
What is the SMILES notation for (E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene?
The canonical SMILES for (E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene is COCC(C/C=C/CC(C)(C)CCl)(COC)C(C)C.
What is the InChIKey of (E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene?
The InChIKey is RNMJNXYUKDUSNQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H31ClO2/c1-14(2)16(12-18-5,13-19-6)10-8-7-9-15(3,4)11-17/h7-8,14H,9-13H2,1-6H3/b8-7+.
What are the key properties of (E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene?
(E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene has a molecular weight of 290.88 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-7,7-bis(methoxymethyl)-2,2,8-trimethylnon-4-ene is sourced from PubChem (CID 19985373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).