heptane;4-(2-hydroxyethyl)benzaldehyde

C16H26O2 — CID 158446902

IUPACheptane;4-(2-hydroxyethyl)benzaldehyde
SMILESCCCCCCC.O=Cc1ccc(CCO)cc1
InChIInChI=1S/C9H10O2.C7H16/c10-6-5-8-1-3-9(7-11)4-2-8;1-3-5-7-6-4-2/h1-4,7,10H,5-6H2;3-7H2,1-2H3
InChIKeyHDMRALUZXXBVMV-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.01
Rot. Bonds7

About heptane;4-(2-hydroxyethyl)benzaldehyde

heptane;4-(2-hydroxyethyl)benzaldehyde (PubChem CID 158446902) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is heptane;4-(2-hydroxyethyl)benzaldehyde.

Molecular Properties

Compound Nameheptane;4-(2-hydroxyethyl)benzaldehyde
PubChem CID158446902
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Nameheptane;4-(2-hydroxyethyl)benzaldehyde
SMILESCCCCCCC.O=Cc1ccc(CCO)cc1
InChIInChI=1S/C9H10O2.C7H16/c10-6-5-8-1-3-9(7-11)4-2-8;1-3-5-7-6-4-2/h1-4,7,10H,5-6H2;3-7H2,1-2H3
InChIKeyHDMRALUZXXBVMV-UHFFFAOYSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze heptane;4-(2-hydroxyethyl)benzaldehyde 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

ethane;4-pentylbenzaldehyde
CID 143882863
4-(4-hexylphenoxy)benzaldehyde
CID 142415162
hexanoic acid;4-propylbenzaldehyde
CID 175009771
4-[6-(4-formylphenyl)hexyl]benzaldehyde
CID 174975156
4-[1-(4-butylphenyl)ethenyl]benzaldehyde
CID 87673195
4-(4-butylphenoxy)benzaldehyde
CID 10824839
4-[(3S)-3-methylheptyl]benzaldehyde
CID 89205133
ethanol;4-octadecoxybenzaldehyde
CID 158692714
(4-pentylphenyl) 4-formylbenzoate
CID 14085632
2-[4-(pentadecylamino)phenyl]ethanol
CID 20525862
3-(4-hexylphenyl)prop-2-en-1-ol
CID 169454033
4-nonanoylbenzaldehyde
CID 59691825

Frequently Asked Questions

What is the IUPAC name of heptane;4-(2-hydroxyethyl)benzaldehyde?
The IUPAC name of heptane;4-(2-hydroxyethyl)benzaldehyde (CID 158446902) is heptane;4-(2-hydroxyethyl)benzaldehyde.
What is the SMILES notation for heptane;4-(2-hydroxyethyl)benzaldehyde?
The canonical SMILES for heptane;4-(2-hydroxyethyl)benzaldehyde is CCCCCCC.O=Cc1ccc(CCO)cc1.
What is the InChIKey of heptane;4-(2-hydroxyethyl)benzaldehyde?
The InChIKey is HDMRALUZXXBVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C7H16/c10-6-5-8-1-3-9(7-11)4-2-8;1-3-5-7-6-4-2/h1-4,7,10H,5-6H2;3-7H2,1-2H3.
What are the key properties of heptane;4-(2-hydroxyethyl)benzaldehyde?
heptane;4-(2-hydroxyethyl)benzaldehyde has a molecular weight of 250.38 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;4-(2-hydroxyethyl)benzaldehyde is sourced from PubChem (CID 158446902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).