1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one

C21H34O2 — CID 83935602

IUPAC1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one
SMILESCCCOc1ccc(C(C)(C)C)cc1CC(C)CC(=O)CCC
InChIInChI=1S/C21H34O2/c1-7-9-19(22)14-16(3)13-17-15-18(21(4,5)6)10-11-20(17)23-12-8-2/h10-11,15-16H,7-9,12-14H2,1-6H3
InChIKeyNXOAIBGKPFZBMQ-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.71
Rot. Bonds9

About 1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one

1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one (PubChem CID 83935602) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one.

Molecular Properties

Compound Name1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one
PubChem CID83935602
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one
SMILESCCCOc1ccc(C(C)(C)C)cc1CC(C)CC(=O)CCC
InChIInChI=1S/C21H34O2/c1-7-9-19(22)14-16(3)13-17-15-18(21(4,5)6)10-11-20(17)23-12-8-2/h10-11,15-16H,7-9,12-14H2,1-6H3
InChIKeyNXOAIBGKPFZBMQ-UHFFFAOYSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one
CID 83933394
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one
CID 83921192
1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one
CID 83940970
1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one
CID 83942574
1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one
CID 83933770
1-(4-tert-butyl-2-methylphenoxy)pentan-2-one
CID 62044482
5-(5-tert-butyl-2-ethylphenyl)-4-methylpentan-2-one
CID 83927567
4-tert-butyl-2-[(Z)-pent-3-enyl]-1-propoxybenzene
CID 83935642
4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide
CID 83944175
1-(5-tert-butyl-2-ethoxyphenyl)propan-2-amine;hydrochloride
CID 170893780
3-methyl-4-(5-methyl-2-propoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83933523
1-(5-tert-butyl-2-propoxyphenyl)propan-1-ol
CID 82264401

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one?
The IUPAC name of 1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one (CID 83935602) is 1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one.
What is the SMILES notation for 1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one?
The canonical SMILES for 1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one is CCCOc1ccc(C(C)(C)C)cc1CC(C)CC(=O)CCC.
What is the InChIKey of 1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one?
The InChIKey is NXOAIBGKPFZBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-7-9-19(22)14-16(3)13-17-15-18(21(4,5)6)10-11-20(17)23-12-8-2/h10-11,15-16H,7-9,12-14H2,1-6H3.
What are the key properties of 1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one?
1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one has a molecular weight of 318.50 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one is sourced from PubChem (CID 83935602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).