(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate

C24H44O4 — CID 134223588

IUPAC(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate
SMILESC=CC(=O)OC(C)(C)CC(C)(C)OC(=O)C(CCCCCC)CCCCCC
InChIInChI=1S/C24H44O4/c1-8-11-13-15-17-20(18-16-14-12-9-2)22(26)28-24(6,7)19-23(4,5)27-21(25)10-3/h10,20H,3,8-9,11-19H2,1-2,4-7H3
InChIKeyUYRTZMOHRZYENP-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.76
Rot. Bonds16

About (2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate

(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate (PubChem CID 134223588) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is (2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate.

Molecular Properties

Compound Name(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate
PubChem CID134223588
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate
SMILESC=CC(=O)OC(C)(C)CC(C)(C)OC(=O)C(CCCCCC)CCCCCC
InChIInChI=1S/C24H44O4/c1-8-11-13-15-17-20(18-16-14-12-9-2)22(26)28-24(6,7)19-23(4,5)27-21(25)10-3/h10,20H,3,8-9,11-19H2,1-2,4-7H3
InChIKeyUYRTZMOHRZYENP-UHFFFAOYSA-N
XLogP6.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid
CID 174810891
tert-butyl prop-2-enoate;2-ethyloctanoic acid
CID 174940595
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-propyldecanoate
CID 141018568
ethenyl 2-octyldecanoate
CID 88608702
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
6-methyltetradecyl prop-2-enoate
CID 87169125
7-methyltridecyl prop-2-enoate
CID 139834261
2-octyldecyl prop-2-enoate
CID 71353023
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate?
The IUPAC name of (2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate (CID 134223588) is (2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate.
What is the SMILES notation for (2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate?
The canonical SMILES for (2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate is C=CC(=O)OC(C)(C)CC(C)(C)OC(=O)C(CCCCCC)CCCCCC.
What is the InChIKey of (2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate?
The InChIKey is UYRTZMOHRZYENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-8-11-13-15-17-20(18-16-14-12-9-2)22(26)28-24(6,7)19-23(4,5)27-21(25)10-3/h10,20H,3,8-9,11-19H2,1-2,4-7H3.
What are the key properties of (2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate?
(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate has a molecular weight of 396.61 g/mol, XLogP of 6.76, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate is sourced from PubChem (CID 134223588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).