2,2-diethylhex-5-enoic acid

C10H18O2 — CID 79006641

IUPAC2,2-diethylhex-5-enoic acid
SMILESC=CCCC(CC)(CC)C(=O)O
InChIInChI=1S/C10H18O2/c1-4-7-8-10(5-2,6-3)9(11)12/h4H,1,5-8H2,2-3H3,(H,11,12)
InChIKeyXBSICVXDKSCZCS-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.84
Rot. Bonds6

About 2,2-diethylhex-5-enoic acid

2,2-diethylhex-5-enoic acid (PubChem CID 79006641) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,2-diethylhex-5-enoic acid.

Molecular Properties

Compound Name2,2-diethylhex-5-enoic acid
PubChem CID79006641
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,2-diethylhex-5-enoic acid
SMILESC=CCCC(CC)(CC)C(=O)O
InChIInChI=1S/C10H18O2/c1-4-7-8-10(5-2,6-3)9(11)12/h4H,1,5-8H2,2-3H3,(H,11,12)
InChIKeyXBSICVXDKSCZCS-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;2,2-diethylbutanoic acid
CID 173369262
2,2-diethylhexanoic acid;nickel
CID 174321081
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;indigane
CID 175172164
2,2-diethyl-5-hydroxypentanoic acid
CID 79425038
CID 87969329
CID 87969329
acetic acid;2,2-diethylbutanoic acid
CID 162011618
2-carbamoyl-2-methylhex-5-enoic acid
CID 114899922
2,2-diethylnonadecanoic acid
CID 139750929
2,2-diethyltridecanoic acid
CID 138578067
2-ethyl-2-fluoronon-8-enoic acid
CID 166852620
2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid
CID 115429764

Frequently Asked Questions

What is the IUPAC name of 2,2-diethylhex-5-enoic acid?
The IUPAC name of 2,2-diethylhex-5-enoic acid (CID 79006641) is 2,2-diethylhex-5-enoic acid.
What is the SMILES notation for 2,2-diethylhex-5-enoic acid?
The canonical SMILES for 2,2-diethylhex-5-enoic acid is C=CCCC(CC)(CC)C(=O)O.
What is the InChIKey of 2,2-diethylhex-5-enoic acid?
The InChIKey is XBSICVXDKSCZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-7-8-10(5-2,6-3)9(11)12/h4H,1,5-8H2,2-3H3,(H,11,12).
What are the key properties of 2,2-diethylhex-5-enoic acid?
2,2-diethylhex-5-enoic acid has a molecular weight of 170.25 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylhex-5-enoic acid is sourced from PubChem (CID 79006641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).