3-[3-(cyclopropylmethoxy)phenyl]butanal

C14H18O2 — CID 117311168

IUPAC3-[3-(cyclopropylmethoxy)phenyl]butanal
SMILESCC(CC=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C14H18O2/c1-11(7-8-15)13-3-2-4-14(9-13)16-10-12-5-6-12/h2-4,8-9,11-12H,5-7,10H2,1H3
InChIKeyBCYWVROILHQUHQ-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.17
Rot. Bonds6

About 3-[3-(cyclopropylmethoxy)phenyl]butanal

3-[3-(cyclopropylmethoxy)phenyl]butanal (PubChem CID 117311168) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethoxy)phenyl]butanal.

Molecular Properties

Compound Name3-[3-(cyclopropylmethoxy)phenyl]butanal
PubChem CID117311168
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-[3-(cyclopropylmethoxy)phenyl]butanal
SMILESCC(CC=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C14H18O2/c1-11(7-8-15)13-3-2-4-14(9-13)16-10-12-5-6-12/h2-4,8-9,11-12H,5-7,10H2,1H3
InChIKeyBCYWVROILHQUHQ-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-(cyclopropylmethoxy)phenyl]propan-1-amine
CID 143948375
3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal
CID 117384856
1-[(2R)-1-butylsulfonylpropan-2-yl]-3-(cyclopropylmethoxy)benzene
CID 58218504
3-[3-(oxetan-3-yloxy)phenyl]butanal
CID 117314315
1-[3-(cyclopentylmethoxy)phenyl]ethanamine
CID 61344449
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
CID 135204065
(1R)-1-[3-(cyclopropylmethoxy)phenyl]propan-1-amine;hydrochloride
CID 70655533
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]but-3-ene-1-sulfonamide
CID 134541356
3-[3-(2-cyclopropylethenyl)phenyl]butanal
CID 140797915
(1R)-1-[3-(cyclopropylmethoxymethoxy)phenyl]ethanamine
CID 106929329
3-[3-(cyclopropylmethoxy)phenyl]-3-methoxypropanenitrile
CID 153142202
(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile
CID 142337629

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethoxy)phenyl]butanal?
The IUPAC name of 3-[3-(cyclopropylmethoxy)phenyl]butanal (CID 117311168) is 3-[3-(cyclopropylmethoxy)phenyl]butanal.
What is the SMILES notation for 3-[3-(cyclopropylmethoxy)phenyl]butanal?
The canonical SMILES for 3-[3-(cyclopropylmethoxy)phenyl]butanal is CC(CC=O)c1cccc(OCC2CC2)c1.
What is the InChIKey of 3-[3-(cyclopropylmethoxy)phenyl]butanal?
The InChIKey is BCYWVROILHQUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-11(7-8-15)13-3-2-4-14(9-13)16-10-12-5-6-12/h2-4,8-9,11-12H,5-7,10H2,1H3.
What are the key properties of 3-[3-(cyclopropylmethoxy)phenyl]butanal?
3-[3-(cyclopropylmethoxy)phenyl]butanal has a molecular weight of 218.30 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethoxy)phenyl]butanal is sourced from PubChem (CID 117311168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).