(3R)-3-(4-methoxyphenyl)-3-methylhexanal

C14H20O2 — CID 102367487

IUPAC(3R)-3-(4-methoxyphenyl)-3-methylhexanal
SMILESCCC[C@](C)(CC=O)c1ccc(OC)cc1
InChIInChI=1S/C14H20O2/c1-4-9-14(2,10-11-15)12-5-7-13(16-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3/t14-/m1/s1
InChIKeyLAVSSYKZXDNPFO-CQSZACIVSA-N
MW220.31 g/mol
LogP3.34
Rot. Bonds6

About (3R)-3-(4-methoxyphenyl)-3-methylhexanal

(3R)-3-(4-methoxyphenyl)-3-methylhexanal (PubChem CID 102367487) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3R)-3-(4-methoxyphenyl)-3-methylhexanal.

Molecular Properties

Compound Name(3R)-3-(4-methoxyphenyl)-3-methylhexanal
PubChem CID102367487
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3R)-3-(4-methoxyphenyl)-3-methylhexanal
SMILESCCC[C@](C)(CC=O)c1ccc(OC)cc1
InChIInChI=1S/C14H20O2/c1-4-9-14(2,10-11-15)12-5-7-13(16-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3/t14-/m1/s1
InChIKeyLAVSSYKZXDNPFO-CQSZACIVSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
CID 97030756
3,3-difluoro-3-(4-methoxyphenyl)propanal
CID 105452631
2-(4-methoxyphenyl)pentan-2-amine
CID 43810210
(4R)-4-(4-methoxyphenyl)-4-methylheptan-3-one
CID 139795849
anisole;butane;2,2-dimethylpropanal
CID 142135610
2-hydroxy-3-(4-methoxyphenyl)-2,3-dimethylhexanoic acid
CID 69226482
2-chloro-2-(4-methoxyphenyl)propanal
CID 174937779
(3R)-3-diethoxyphosphoryl-3-hydroxy-3-(4-methoxyphenyl)propanal
CID 135069234
3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal
CID 10082931
1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene
CID 171405837
CID 102373172
CID 102373172
[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]-[4-(2-methylpentan-2-yl)phenyl]methanone
CID 144556494

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methoxyphenyl)-3-methylhexanal?
The IUPAC name of (3R)-3-(4-methoxyphenyl)-3-methylhexanal (CID 102367487) is (3R)-3-(4-methoxyphenyl)-3-methylhexanal.
What is the SMILES notation for (3R)-3-(4-methoxyphenyl)-3-methylhexanal?
The canonical SMILES for (3R)-3-(4-methoxyphenyl)-3-methylhexanal is CCC[C@](C)(CC=O)c1ccc(OC)cc1.
What is the InChIKey of (3R)-3-(4-methoxyphenyl)-3-methylhexanal?
The InChIKey is LAVSSYKZXDNPFO-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-9-14(2,10-11-15)12-5-7-13(16-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3/t14-/m1/s1.
What are the key properties of (3R)-3-(4-methoxyphenyl)-3-methylhexanal?
(3R)-3-(4-methoxyphenyl)-3-methylhexanal has a molecular weight of 220.31 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methoxyphenyl)-3-methylhexanal is sourced from PubChem (CID 102367487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).