(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate

C24H46O4 — CID 123876075

IUPAC(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate
SMILESC=C(C)OCCC(C)(C)C(C)C(C)C(=O)OC(C)(C)C(C)(C)CCOC(C)C
InChIInChI=1S/C24H46O4/c1-17(2)26-15-13-22(7,8)20(6)19(5)21(25)28-24(11,12)23(9,10)14-16-27-18(3)4/h18-20H,1,13-16H2,2-12H3
InChIKeyUULGPLMAZDIKTF-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.39
Rot. Bonds13

About (2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate

(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate (PubChem CID 123876075) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is (2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate.

Molecular Properties

Compound Name(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate
PubChem CID123876075
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate
SMILESC=C(C)OCCC(C)(C)C(C)C(C)C(=O)OC(C)(C)C(C)(C)CCOC(C)C
InChIInChI=1S/C24H46O4/c1-17(2)26-15-13-22(7,8)20(6)19(5)21(25)28-24(11,12)23(9,10)14-16-27-18(3)4/h18-20H,1,13-16H2,2-12H3
InChIKeyUULGPLMAZDIKTF-UHFFFAOYSA-N
XLogP6.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-propan-2-yloxyethyl 3-methoxy-2,2,3-trimethylbutanoate
CID 123886318
2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate
CID 139382572
2-carbamoyl-2-methyl-4-propan-2-yloxybutanoic acid
CID 114899712
3-methyl-3-(2-methylprop-2-enoxy)-1-propan-2-yloxybutane
CID 90221696
3,3,4,4,6,6-hexamethyl-1-propan-2-yloxyheptane
CID 91137551
2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol
CID 87098256
1,1,1-trifluoro-3-prop-1-en-2-yloxypropane
CID 162573661
2-propan-2-yloxyethyl 2-methyl-2-(3-methylpentan-3-yloxy)propanoate
CID 123797837
3-propan-2-yloxypropyl 2-methylprop-2-enoate
CID 23399612
2-propan-2-yloxyethyl N-tert-butylcarbamate
CID 174652774
2-propan-2-yloxyethyl 2-methyl-2-(2,2,4,4-tetramethylheptoxy)propanoate
CID 135188610
2,2-dimethyl-4-propan-2-yloxybutan-1-ol
CID 66023618

Frequently Asked Questions

What is the IUPAC name of (2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate?
The IUPAC name of (2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate (CID 123876075) is (2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate.
What is the SMILES notation for (2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate?
The canonical SMILES for (2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate is C=C(C)OCCC(C)(C)C(C)C(C)C(=O)OC(C)(C)C(C)(C)CCOC(C)C.
What is the InChIKey of (2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate?
The InChIKey is UULGPLMAZDIKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-17(2)26-15-13-22(7,8)20(6)19(5)21(25)28-24(11,12)23(9,10)14-16-27-18(3)4/h18-20H,1,13-16H2,2-12H3.
What are the key properties of (2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate?
(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate has a molecular weight of 398.63 g/mol, XLogP of 6.39, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl) 2,3,4,4-tetramethyl-6-prop-1-en-2-yloxyhexanoate is sourced from PubChem (CID 123876075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).