heptan-1-ol;hex-1-ene

C13H28O — CID 141435277

IUPACheptan-1-ol;hex-1-ene
SMILESC=CCCCC.CCCCCCCO
InChIInChI=1S/C7H16O.C6H12/c1-2-3-4-5-6-7-8;1-3-5-6-4-2/h8H,2-7H2,1H3;3H,1,4-6H2,2H3
InChIKeyYGADIKGDTMEWPQ-UHFFFAOYSA-N
MW200.37 g/mol
LogP4.31
Rot. Bonds8

About heptan-1-ol;hex-1-ene

heptan-1-ol;hex-1-ene (PubChem CID 141435277) has the molecular formula C13H28O and a molecular weight of 200.37 g/mol. Its IUPAC name is heptan-1-ol;hex-1-ene.

Molecular Properties

Compound Nameheptan-1-ol;hex-1-ene
PubChem CID141435277
Molecular FormulaC13H28O
Molecular Weight200.37 g/mol
Exact Mass200.21
IUPAC Nameheptan-1-ol;hex-1-ene
SMILESC=CCCCC.CCCCCCCO
InChIInChI=1S/C7H16O.C6H12/c1-2-3-4-5-6-7-8;1-3-5-6-4-2/h8H,2-7H2,1H3;3H,1,4-6H2,2H3
InChIKeyYGADIKGDTMEWPQ-UHFFFAOYSA-N
XLogP4.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze heptan-1-ol;hex-1-ene 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

dec-1-ene;ethane-1,2-diol
CID 87306411
decan-1-ol;dec-9-en-1-ol;trichlororhodium
CID 158308896
decane;pentan-1-ol;prop-1-ene
CID 174418987
octadeca-1,17-diene;tetradec-1-ene
CID 173070986
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514
octadec-1-ene;tetradec-1-ene
CID 158470925
dec-1-ene;dodec-1-ene;tetradec-1-ene
CID 159177706
octadecane;octadec-1-ene
CID 162018238
but-1-ene;hex-1-ene;bis(oct-1-ene)
CID 161126076
hex-1-ene;oct-1-ene;pent-1-ene
CID 174703469
dec-1-ene;ethene
CID 161044144

Frequently Asked Questions

What is the IUPAC name of heptan-1-ol;hex-1-ene?
The IUPAC name of heptan-1-ol;hex-1-ene (CID 141435277) is heptan-1-ol;hex-1-ene.
What is the SMILES notation for heptan-1-ol;hex-1-ene?
The canonical SMILES for heptan-1-ol;hex-1-ene is C=CCCCC.CCCCCCCO.
What is the InChIKey of heptan-1-ol;hex-1-ene?
The InChIKey is YGADIKGDTMEWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O.C6H12/c1-2-3-4-5-6-7-8;1-3-5-6-4-2/h8H,2-7H2,1H3;3H,1,4-6H2,2H3.
What are the key properties of heptan-1-ol;hex-1-ene?
heptan-1-ol;hex-1-ene has a molecular weight of 200.37 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-1-ol;hex-1-ene is sourced from PubChem (CID 141435277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).