(E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal

C17H24O3 — CID 11346435

IUPAC(E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal
SMILESCOc1ccc(CO[C@@H](C(C)C)[C@@H](C)/C=C/C=O)cc1
InChIInChI=1S/C17H24O3/c1-13(2)17(14(3)6-5-11-18)20-12-15-7-9-16(19-4)10-8-15/h5-11,13-14,17H,12H2,1-4H3/b6-5+/t14-,17-/m0/s1
InChIKeyYXSGEPBMUMROJJ-WVBURXTLSA-N
MW276.38 g/mol
LogP3.63
Rot. Bonds8

About (E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal

(E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal (PubChem CID 11346435) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal.

Molecular Properties

Compound Name(E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal
PubChem CID11346435
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal
SMILESCOc1ccc(CO[C@@H](C(C)C)[C@@H](C)/C=C/C=O)cc1
InChIInChI=1S/C17H24O3/c1-13(2)17(14(3)6-5-11-18)20-12-15-7-9-16(19-4)10-8-15/h5-11,13-14,17H,12H2,1-4H3/b6-5+/t14-,17-/m0/s1
InChIKeyYXSGEPBMUMROJJ-WVBURXTLSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487
(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal
CID 91499523
(Z)-5-[(4-methoxyphenyl)methoxy]-4-methylpent-2-enal
CID 10657341
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
(E)-4-phenylmethoxypent-2-enal
CID 59042461
2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde
CID 11774764
1-(1-bromoethoxymethyl)-4-methoxybenzene
CID 56989997
(E,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-en-1-ol
CID 56926948
(2R)-2-[(1R,2R)-1-methoxy-2-[(4-methoxyphenyl)methoxy]-3-methylbutyl]oxirane
CID 11097940
1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene
CID 101441058
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
1-[[bis[(4-methoxyphenyl)methoxy]methoxy-[(4-methoxyphenyl)methoxy]methoxy]methyl]-4-methoxybenzene
CID 66849270

Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal?
The IUPAC name of (E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal (CID 11346435) is (E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal.
What is the SMILES notation for (E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal?
The canonical SMILES for (E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal is COc1ccc(CO[C@@H](C(C)C)[C@@H](C)/C=C/C=O)cc1.
What is the InChIKey of (E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal?
The InChIKey is YXSGEPBMUMROJJ-WVBURXTLSA-N. The full InChI is InChI=1S/C17H24O3/c1-13(2)17(14(3)6-5-11-18)20-12-15-7-9-16(19-4)10-8-15/h5-11,13-14,17H,12H2,1-4H3/b6-5+/t14-,17-/m0/s1.
What are the key properties of (E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal?
(E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal has a molecular weight of 276.38 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal is sourced from PubChem (CID 11346435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).