1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde

C26H37ClO4 — CID 158545964

IUPAC1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde
SMILESCC(C)(C)CCCl.CC(C)(C)CCOc1cccc(C=O)c1.O=Cc1cccc(O)c1
InChIInChI=1S/C13H18O2.C7H6O2.C6H13Cl/c1-13(2,3)7-8-15-12-6-4-5-11(9-12)10-14;8-5-6-2-1-3-7(9)4-6;1-6(2,3)4-5-7/h4-6,9-10H,7-8H2,1-3H3;1-5,9H;4-5H2,1-3H3
InChIKeyHPCOPDBSVMXMER-UHFFFAOYSA-N
MW449.03 g/mol
LogP7.18
Rot. Bonds6

About 1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde

1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde (PubChem CID 158545964) has the molecular formula C26H37ClO4 and a molecular weight of 449.03 g/mol. Its IUPAC name is 1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde.

Molecular Properties

Compound Name1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde
PubChem CID158545964
Molecular FormulaC26H37ClO4
Molecular Weight449.03 g/mol
Exact Mass448.24
IUPAC Name1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde
SMILESCC(C)(C)CCCl.CC(C)(C)CCOc1cccc(C=O)c1.O=Cc1cccc(O)c1
InChIInChI=1S/C13H18O2.C7H6O2.C6H13Cl/c1-13(2,3)7-8-15-12-6-4-5-11(9-12)10-14;8-5-6-2-1-3-7(9)4-6;1-6(2,3)4-5-7/h4-6,9-10H,7-8H2,1-3H3;1-5,9H;4-5H2,1-3H3
InChIKeyHPCOPDBSVMXMER-UHFFFAOYSA-N
XLogP7.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.03
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
3-(3,3,3-trifluoropropoxy)benzaldehyde
CID 21071509
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
1,3-bis(3,3-dimethylbutoxy)benzene
CID 69310955
3-(3-methoxy-3-methylbutoxy)phenol
CID 59527181
3-butoxybenzaldehyde;ethane
CID 91380350
3-hydroxybenzaldehyde;methoxymethane
CID 163225851
[4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde
CID 172780385
3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-(3-hydroxyphenoxy)propanal
CID 84765037
N-[2-(3-formylphenoxy)ethyl]-N-methylacetamide
CID 82037059
tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxybenzaldehyde;3-hydroxybenzaldehyde
CID 160501049

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde?
The IUPAC name of 1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde (CID 158545964) is 1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde.
What is the SMILES notation for 1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde?
The canonical SMILES for 1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde is CC(C)(C)CCCl.CC(C)(C)CCOc1cccc(C=O)c1.O=Cc1cccc(O)c1.
What is the InChIKey of 1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde?
The InChIKey is HPCOPDBSVMXMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C7H6O2.C6H13Cl/c1-13(2,3)7-8-15-12-6-4-5-11(9-12)10-14;8-5-6-2-1-3-7(9)4-6;1-6(2,3)4-5-7/h4-6,9-10H,7-8H2,1-3H3;1-5,9H;4-5H2,1-3H3.
What are the key properties of 1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde?
1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde has a molecular weight of 449.03 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde is sourced from PubChem (CID 158545964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).