3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde

C19H28O2 — CID 54849966

IUPAC3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(C=O)cc(C(C)(C)C)c1OCCCCC
InChIInChI=1S/C19H28O2/c1-6-8-9-11-21-18-16(10-7-2)12-15(14-20)13-17(18)19(3,4)5/h7,12-14H,2,6,8-11H2,1,3-5H3
InChIKeyNOTIMUPNHCYBCN-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.09
Rot. Bonds8

About 3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde

3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde (PubChem CID 54849966) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde.

Molecular Properties

Compound Name3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde
PubChem CID54849966
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(C=O)cc(C(C)(C)C)c1OCCCCC
InChIInChI=1S/C19H28O2/c1-6-8-9-11-21-18-16(10-7-2)12-15(14-20)13-17(18)19(3,4)5/h7,12-14H,2,6,8-11H2,1,3-5H3
InChIKeyNOTIMUPNHCYBCN-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.09
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

3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde
CID 54850083
4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde
CID 54850089
4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde
CID 54849624
3,4,5-trihexoxybenzaldehyde
CID 15316903
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
1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene
CID 50888521
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
4-butoxy-3,5-difluorobenzaldehyde
CID 79018256
4-hydroxy-3-methyl-5-prop-2-enylbenzaldehyde
CID 59720398
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde?
The IUPAC name of 3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde (CID 54849966) is 3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde.
What is the SMILES notation for 3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde?
The canonical SMILES for 3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde is C=CCc1cc(C=O)cc(C(C)(C)C)c1OCCCCC.
What is the InChIKey of 3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde?
The InChIKey is NOTIMUPNHCYBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-6-8-9-11-21-18-16(10-7-2)12-15(14-20)13-17(18)19(3,4)5/h7,12-14H,2,6,8-11H2,1,3-5H3.
What are the key properties of 3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde?
3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde has a molecular weight of 288.43 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde is sourced from PubChem (CID 54849966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).