(Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal

C16H30O5 — CID 11822796

IUPAC(Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal
SMILESCOC(CCCC/C=C(\C=O)CCCC(OC)OC)OC
InChIInChI=1S/C16H30O5/c1-18-15(19-2)11-7-5-6-9-14(13-17)10-8-12-16(20-3)21-4/h9,13,15-16H,5-8,10-12H2,1-4H3/b14-9-
InChIKeyCJZJSKHNLZUASK-ZROIWOOFSA-N
MW302.41 g/mol
LogP3.08
Rot. Bonds14

About (Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal

(Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal (PubChem CID 11822796) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is (Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal.

Molecular Properties

Compound Name(Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal
PubChem CID11822796
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name(Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal
SMILESCOC(CCCC/C=C(\C=O)CCCC(OC)OC)OC
InChIInChI=1S/C16H30O5/c1-18-15(19-2)11-7-5-6-9-14(13-17)10-8-12-16(20-3)21-4/h9,13,15-16H,5-8,10-12H2,1-4H3/b14-9-
InChIKeyCJZJSKHNLZUASK-ZROIWOOFSA-N
XLogP3.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hexylidenenonanal
CID 54074680
2-octadecyldocos-2-enal
CID 54072385
12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate
CID 157181601
8-hydroxy-2-(4-hydroxybutyl)oct-2-enal
CID 73110484
7,7-dimethoxyheptanamide
CID 134986076
2-pentylideneoctanal
CID 57053473
(E)-17,17-dimethoxyheptadec-3-en-1-ol
CID 163205461
(E,14R)-1,1-dimethoxy-14-methylhexadec-8-ene
CID 6450378
2-(2-chloroethyl)tricos-2-enal
CID 175199289
1,1-dimethoxy-8-methylnon-7-en-4-one
CID 13308241
(Z)-1-chloro-9,9-dimethoxynon-3-ene
CID 163205549
(Z)-16,16-dimethoxyhexadec-7-ene
CID 6438015

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal?
The IUPAC name of (Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal (CID 11822796) is (Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal.
What is the SMILES notation for (Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal?
The canonical SMILES for (Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal is COC(CCCC/C=C(\C=O)CCCC(OC)OC)OC.
What is the InChIKey of (Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal?
The InChIKey is CJZJSKHNLZUASK-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H30O5/c1-18-15(19-2)11-7-5-6-9-14(13-17)10-8-12-16(20-3)21-4/h9,13,15-16H,5-8,10-12H2,1-4H3/b14-9-.
What are the key properties of (Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal?
(Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal has a molecular weight of 302.41 g/mol, XLogP of 3.08, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal is sourced from PubChem (CID 11822796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).