butoxybenzene;propanal

C13H20O2 — CID 174367271

IUPACbutoxybenzene;propanal
SMILESCCC=O.CCCCOc1ccccc1
InChIInChI=1S/C10H14O.C3H6O/c1-2-3-9-11-10-7-5-4-6-8-10;1-2-3-4/h4-8H,2-3,9H2,1H3;3H,2H2,1H3
InChIKeyUCSZZUGJVPGSFS-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.46
Rot. Bonds5

About butoxybenzene;propanal

butoxybenzene;propanal (PubChem CID 174367271) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is butoxybenzene;propanal.

Molecular Properties

Compound Namebutoxybenzene;propanal
PubChem CID174367271
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namebutoxybenzene;propanal
SMILESCCC=O.CCCCOc1ccccc1
InChIInChI=1S/C10H14O.C3H6O/c1-2-3-9-11-10-7-5-4-6-8-10;1-2-3-4/h4-8H,2-3,9H2,1H3;3H,2H2,1H3
InChIKeyUCSZZUGJVPGSFS-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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penta-1,4-diene;pentoxybenzene
CID 174999180
azane;propoxybenzene
CID 66667480
CID 161224902
CID 161224902
ethene;nonoxybenzene;sulfane
CID 174919596
1-pentoxy-4-phenylbenzene
CID 7021155
dodecoxybenzene;ethene;hydrate
CID 174804981
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399

Frequently Asked Questions

What is the IUPAC name of butoxybenzene;propanal?
The IUPAC name of butoxybenzene;propanal (CID 174367271) is butoxybenzene;propanal.
What is the SMILES notation for butoxybenzene;propanal?
The canonical SMILES for butoxybenzene;propanal is CCC=O.CCCCOc1ccccc1.
What is the InChIKey of butoxybenzene;propanal?
The InChIKey is UCSZZUGJVPGSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C3H6O/c1-2-3-9-11-10-7-5-4-6-8-10;1-2-3-4/h4-8H,2-3,9H2,1H3;3H,2H2,1H3.
What are the key properties of butoxybenzene;propanal?
butoxybenzene;propanal has a molecular weight of 208.30 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butoxybenzene;propanal is sourced from PubChem (CID 174367271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).