(2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal

C18H28O2 — CID 151761034

IUPAC(2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal
SMILESCOc1ccc(CC[C@H](C)[C@@H](C=O)CCC(C)C)cc1
InChIInChI=1S/C18H28O2/c1-14(2)5-10-17(13-19)15(3)6-7-16-8-11-18(20-4)12-9-16/h8-9,11-15,17H,5-7,10H2,1-4H3/t15-,17+/m0/s1
InChIKeyRQOGSDXLCXSELA-DOTOQJQBSA-N
MW276.42 g/mol
LogP4.52
Rot. Bonds9

About (2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal

(2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal (PubChem CID 151761034) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal.

Molecular Properties

Compound Name(2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal
PubChem CID151761034
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal
SMILESCOc1ccc(CC[C@H](C)[C@@H](C=O)CCC(C)C)cc1
InChIInChI=1S/C18H28O2/c1-14(2)5-10-17(13-19)15(3)6-7-16-8-11-18(20-4)12-9-16/h8-9,11-15,17H,5-7,10H2,1-4H3/t15-,17+/m0/s1
InChIKeyRQOGSDXLCXSELA-DOTOQJQBSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.52
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

1-(3,4-dimethylpentyl)-4-methoxybenzene
CID 90900770
N-[2-(4-methoxyphenyl)ethyl]-5-methylhexan-2-amine
CID 43178052
6-(4-methoxyphenyl)-N,4-dimethylhexan-3-amine
CID 79308478
ethyl 2-hydroxy-5-(4-methoxyphenyl)-3-methylpentanoate
CID 66289830
2-bromo-4-(4-methoxyphenyl)-3-methylbutanal
CID 87581235
ethyl 2-[4-(4-methoxyphenyl)butan-2-ylamino]-2-oxoacetate
CID 54351907
4-[2-(4-methoxyphenyl)ethyl]benzaldehyde
CID 20510517
(3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal
CID 87566123
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
2-amino-N-[4-(4-methoxyphenyl)butan-2-yl]acetamide
CID 119288095
N-(4-methoxybutan-2-yl)-4-(4-methoxyphenyl)butan-2-amine
CID 64600673
5-(4-methoxyphenyl)-N-(3-methylbutyl)pentanamide
CID 110297852

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal?
The IUPAC name of (2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal (CID 151761034) is (2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal.
What is the SMILES notation for (2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal?
The canonical SMILES for (2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal is COc1ccc(CC[C@H](C)[C@@H](C=O)CCC(C)C)cc1.
What is the InChIKey of (2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal?
The InChIKey is RQOGSDXLCXSELA-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H28O2/c1-14(2)5-10-17(13-19)15(3)6-7-16-8-11-18(20-4)12-9-16/h8-9,11-15,17H,5-7,10H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of (2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal?
(2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal has a molecular weight of 276.42 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-5-methylhexanal is sourced from PubChem (CID 151761034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).