4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde

C16H18O2 — CID 129391624

IUPAC4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde
SMILESCC(C)C[C@H](O)c1ccc(C=O)c2ccccc12
InChIInChI=1S/C16H18O2/c1-11(2)9-16(18)15-8-7-12(10-17)13-5-3-4-6-14(13)15/h3-8,10-11,16,18H,9H2,1-2H3/t16-/m0/s1
InChIKeyOUVAZLCKQZEERO-INIZCTEOSA-N
MW242.32 g/mol
LogP3.73
Rot. Bonds4

About 4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde

4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde (PubChem CID 129391624) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde
PubChem CID129391624
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde
SMILESCC(C)C[C@H](O)c1ccc(C=O)c2ccccc12
InChIInChI=1S/C16H18O2/c1-11(2)9-16(18)15-8-7-12(10-17)13-5-3-4-6-14(13)15/h3-8,10-11,16,18H,9H2,1-2H3/t16-/m0/s1
InChIKeyOUVAZLCKQZEERO-INIZCTEOSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-hydroxy-2-methylpropyl)naphthalene-1-carbaldehyde
CID 22999338
3-methyl-1-(4-methylnaphthalen-1-yl)butan-1-ol
CID 57071428
3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514584
1-(2-ethylphenyl)-3-methylbutan-1-ol
CID 63901974
4-[(propan-2-ylamino)methyl]naphthalene-1-carbaldehyde
CID 149149897
2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid
CID 105479177
4-phenylnaphthalene-1-carbaldehyde
CID 15050889
2-(1-hydroxypropyl)benzaldehyde
CID 22057055
4-acetylnaphthalene-1-carbaldehyde
CID 59092057
(E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid
CID 59092286
4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane
CID 158185704
1-(4-bromonaphthalen-1-yl)-4-methylpentan-1-ol
CID 79597706

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde?
The IUPAC name of 4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde (CID 129391624) is 4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde.
What is the SMILES notation for 4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde?
The canonical SMILES for 4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde is CC(C)C[C@H](O)c1ccc(C=O)c2ccccc12.
What is the InChIKey of 4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde?
The InChIKey is OUVAZLCKQZEERO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18O2/c1-11(2)9-16(18)15-8-7-12(10-17)13-5-3-4-6-14(13)15/h3-8,10-11,16,18H,9H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde?
4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde has a molecular weight of 242.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde is sourced from PubChem (CID 129391624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).