4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde

C19H28O2 — CID 54850089

IUPAC4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(C=O)cc(C(C)C)c1OCCCCCC
InChIInChI=1S/C19H28O2/c1-5-7-8-9-11-21-19-17(10-6-2)12-16(14-20)13-18(19)15(3)4/h6,12-15H,2,5,7-11H2,1,3-4H3
InChIKeyOIDSMSLOQLZRPO-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.31
Rot. Bonds10

About 4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde

4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde (PubChem CID 54850089) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde.

Molecular Properties

Compound Name4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde
PubChem CID54850089
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(C=O)cc(C(C)C)c1OCCCCCC
InChIInChI=1S/C19H28O2/c1-5-7-8-9-11-21-19-17(10-6-2)12-16(14-20)13-18(19)15(3)4/h6,12-15H,2,5,7-11H2,1,3-4H3
InChIKeyOIDSMSLOQLZRPO-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.31
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde
CID 54849624
3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde
CID 54849966
3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde
CID 54850083
3,4,5-trihexoxybenzaldehyde
CID 15316903
4-hept-6-enoxy-3,5-dimethylbenzaldehyde
CID 107007315
4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde
CID 59072946
3,5-didodecoxybenzaldehyde
CID 23127431
25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbaldehyde
CID 11498767
7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde
CID 144570557
4-(methoxymethoxy)-3,5-di(propan-2-yl)benzaldehyde
CID 19936350
dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate
CID 71407122
5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde
CID 54850185

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde?
The IUPAC name of 4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde (CID 54850089) is 4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde.
What is the SMILES notation for 4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde?
The canonical SMILES for 4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde is C=CCc1cc(C=O)cc(C(C)C)c1OCCCCCC.
What is the InChIKey of 4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde?
The InChIKey is OIDSMSLOQLZRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-5-7-8-9-11-21-19-17(10-6-2)12-16(14-20)13-18(19)15(3)4/h6,12-15H,2,5,7-11H2,1,3-4H3.
What are the key properties of 4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde?
4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde has a molecular weight of 288.43 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde is sourced from PubChem (CID 54850089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).