4-[(3S)-3-methylheptyl]benzaldehyde

C15H22O — CID 89205133

IUPAC4-[(3S)-3-methylheptyl]benzaldehyde
SMILESCCCC[C@H](C)CCc1ccc(C=O)cc1
InChIInChI=1S/C15H22O/c1-3-4-5-13(2)6-7-14-8-10-15(12-16)11-9-14/h8-13H,3-7H2,1-2H3/t13-/m0/s1
InChIKeyGCVNXCRCVPKXBD-ZDUSSCGKSA-N
MW218.34 g/mol
LogP4.26
Rot. Bonds7

About 4-[(3S)-3-methylheptyl]benzaldehyde

4-[(3S)-3-methylheptyl]benzaldehyde (PubChem CID 89205133) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 4-[(3S)-3-methylheptyl]benzaldehyde.

Molecular Properties

Compound Name4-[(3S)-3-methylheptyl]benzaldehyde
PubChem CID89205133
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name4-[(3S)-3-methylheptyl]benzaldehyde
SMILESCCCC[C@H](C)CCc1ccc(C=O)cc1
InChIInChI=1S/C15H22O/c1-3-4-5-13(2)6-7-14-8-10-15(12-16)11-9-14/h8-13H,3-7H2,1-2H3/t13-/m0/s1
InChIKeyGCVNXCRCVPKXBD-ZDUSSCGKSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-pentylbenzaldehyde
CID 143882863
4-(7-methyloctyl)benzaldehyde
CID 173431651
heptane;4-(2-hydroxyethyl)benzaldehyde
CID 158446902
4-(4-butylphenoxy)benzaldehyde
CID 10824839
4-[3,3-bis(sulfanyl)propyl]benzaldehyde
CID 57042412
1,4-bis[(3R)-3,7-dimethyloctyl]benzene
CID 94774977
[4-(3-methylheptyl)phenyl] cyanate
CID 146172291
4-(3-oxopropyl)benzaldehyde
CID 12927813
4-[6-(4-formylphenyl)hexyl]benzaldehyde
CID 174975156
4-[1-(4-butylphenyl)ethenyl]benzaldehyde
CID 87673195
4-(4-hexylphenoxy)benzaldehyde
CID 142415162
4-(3-methyloctyl)benzonitrile
CID 142102737

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methylheptyl]benzaldehyde?
The IUPAC name of 4-[(3S)-3-methylheptyl]benzaldehyde (CID 89205133) is 4-[(3S)-3-methylheptyl]benzaldehyde.
What is the SMILES notation for 4-[(3S)-3-methylheptyl]benzaldehyde?
The canonical SMILES for 4-[(3S)-3-methylheptyl]benzaldehyde is CCCC[C@H](C)CCc1ccc(C=O)cc1.
What is the InChIKey of 4-[(3S)-3-methylheptyl]benzaldehyde?
The InChIKey is GCVNXCRCVPKXBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O/c1-3-4-5-13(2)6-7-14-8-10-15(12-16)11-9-14/h8-13H,3-7H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-methylheptyl]benzaldehyde?
4-[(3S)-3-methylheptyl]benzaldehyde has a molecular weight of 218.34 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methylheptyl]benzaldehyde is sourced from PubChem (CID 89205133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).