3-(6-butylnaphthalen-2-yl)prop-2-enal

C17H18O — CID 176869806

IUPAC3-(6-butylnaphthalen-2-yl)prop-2-enal
SMILESCCCCc1ccc2cc(C=CC=O)ccc2c1
InChIInChI=1S/C17H18O/c1-2-3-5-14-7-9-17-13-15(6-4-11-18)8-10-16(17)12-14/h4,6-13H,2-3,5H2,1H3
InChIKeyVURYXJMNNIHMQY-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.39
Rot. Bonds5

About 3-(6-butylnaphthalen-2-yl)prop-2-enal

3-(6-butylnaphthalen-2-yl)prop-2-enal (PubChem CID 176869806) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(6-butylnaphthalen-2-yl)prop-2-enal.

Molecular Properties

Compound Name3-(6-butylnaphthalen-2-yl)prop-2-enal
PubChem CID176869806
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name3-(6-butylnaphthalen-2-yl)prop-2-enal
SMILESCCCCc1ccc2cc(C=CC=O)ccc2c1
InChIInChI=1S/C17H18O/c1-2-3-5-14-7-9-17-13-15(6-4-11-18)8-10-16(17)12-14/h4,6-13H,2-3,5H2,1H3
InChIKeyVURYXJMNNIHMQY-UHFFFAOYSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-butylphenyl)prop-2-enal
CID 20981088
2-butyl-6-propylnaphthalene
CID 58232616
2-butyl-6-propylnaphthalene;propane
CID 123540121
methanol;(E)-3-(4-propylphenyl)prop-2-enal
CID 143472715
2-butylpentacene
CID 172754039
2-butyltetracene
CID 177478805
6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene
CID 168727375
6-(4-hydroxybutyl)naphthalene-2-carbaldehyde
CID 126699498
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
(6-octylnaphthalen-2-yl) acetate
CID 23026286
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
(6-tridecylnaphthalen-2-yl) sulfite
CID 174869132

Frequently Asked Questions

What is the IUPAC name of 3-(6-butylnaphthalen-2-yl)prop-2-enal?
The IUPAC name of 3-(6-butylnaphthalen-2-yl)prop-2-enal (CID 176869806) is 3-(6-butylnaphthalen-2-yl)prop-2-enal.
What is the SMILES notation for 3-(6-butylnaphthalen-2-yl)prop-2-enal?
The canonical SMILES for 3-(6-butylnaphthalen-2-yl)prop-2-enal is CCCCc1ccc2cc(C=CC=O)ccc2c1.
What is the InChIKey of 3-(6-butylnaphthalen-2-yl)prop-2-enal?
The InChIKey is VURYXJMNNIHMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O/c1-2-3-5-14-7-9-17-13-15(6-4-11-18)8-10-16(17)12-14/h4,6-13H,2-3,5H2,1H3.
What are the key properties of 3-(6-butylnaphthalen-2-yl)prop-2-enal?
3-(6-butylnaphthalen-2-yl)prop-2-enal has a molecular weight of 238.33 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butylnaphthalen-2-yl)prop-2-enal is sourced from PubChem (CID 176869806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).