6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid

C16H28O4 — CID 174810891

IUPAC6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid
SMILESC=CC(=O)OC(C)(C)CCCC(CCCCC)C(=O)O
InChIInChI=1S/C16H28O4/c1-5-7-8-10-13(15(18)19)11-9-12-16(3,4)20-14(17)6-2/h6,13H,2,5,7-12H2,1,3-4H3,(H,18,19)
InChIKeyDHWRUNVNHCYJJS-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.95
Rot. Bonds11

About 6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid

6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid (PubChem CID 174810891) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid.

Molecular Properties

Compound Name6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid
PubChem CID174810891
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid
SMILESC=CC(=O)OC(C)(C)CCCC(CCCCC)C(=O)O
InChIInChI=1S/C16H28O4/c1-5-7-8-10-13(15(18)19)11-9-12-16(3,4)20-14(17)6-2/h6,13H,2,5,7-12H2,1,3-4H3,(H,18,19)
InChIKeyDHWRUNVNHCYJJS-UHFFFAOYSA-N
XLogP3.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

tert-butyl prop-2-enoate;2-ethyloctanoic acid
CID 174940595
(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate
CID 134223588
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-nonylpentadecanoic acid
CID 139605044
2-hexylpentacosanoic acid
CID 158257677
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid?
The IUPAC name of 6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid (CID 174810891) is 6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid.
What is the SMILES notation for 6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid?
The canonical SMILES for 6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid is C=CC(=O)OC(C)(C)CCCC(CCCCC)C(=O)O.
What is the InChIKey of 6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid?
The InChIKey is DHWRUNVNHCYJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-7-8-10-13(15(18)19)11-9-12-16(3,4)20-14(17)6-2/h6,13H,2,5,7-12H2,1,3-4H3,(H,18,19).
What are the key properties of 6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid?
6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid has a molecular weight of 284.40 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid is sourced from PubChem (CID 174810891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).