2,2-diethoxyoct-7-enoic acid

C12H22O4 — CID 123763647

IUPAC2,2-diethoxyoct-7-enoic acid
SMILESC=CCCCCC(OCC)(OCC)C(=O)O
InChIInChI=1S/C12H22O4/c1-4-7-8-9-10-12(11(13)14,15-5-2)16-6-3/h4H,1,5-10H2,2-3H3,(H,13,14)
InChIKeyQBTYPPGGXVYYRU-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.59
Rot. Bonds10

About 2,2-diethoxyoct-7-enoic acid

2,2-diethoxyoct-7-enoic acid (PubChem CID 123763647) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2,2-diethoxyoct-7-enoic acid.

Molecular Properties

Compound Name2,2-diethoxyoct-7-enoic acid
PubChem CID123763647
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2,2-diethoxyoct-7-enoic acid
SMILESC=CCCCCC(OCC)(OCC)C(=O)O
InChIInChI=1S/C12H22O4/c1-4-7-8-9-10-12(11(13)14,15-5-2)16-6-3/h4H,1,5-10H2,2-3H3,(H,13,14)
InChIKeyQBTYPPGGXVYYRU-UHFFFAOYSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(acetyloxy)-10-undecenoate
CID 539574
Methyl 2-hydroxy-10-undecenoate
CID 565250
(2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid
CID 11414652
2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid
CID 138168132
Fahfa 22:5/3:0
CID 138171052
Fahfa 22:5/4:0
CID 138248254
Fahfa 16:3/3:0
CID 138252984
Fahfa 16:3/4:0
CID 138309356
2-({2-[(Undec-10-enoyl)oxy]propanoyl}oxy)propanoic acid
CID 15136969
Methyl 2-hydroxyoct-7-enoate
CID 86663649
2-Hydroxy-2-pentoxypent-4-enoic acid
CID 87293099
Ethyl 2,2-dihydroxyhept-6-enoate
CID 87572216

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyoct-7-enoic acid?
The IUPAC name of 2,2-diethoxyoct-7-enoic acid (CID 123763647) is 2,2-diethoxyoct-7-enoic acid.
What is the SMILES notation for 2,2-diethoxyoct-7-enoic acid?
The canonical SMILES for 2,2-diethoxyoct-7-enoic acid is C=CCCCCC(OCC)(OCC)C(=O)O.
What is the InChIKey of 2,2-diethoxyoct-7-enoic acid?
The InChIKey is QBTYPPGGXVYYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-7-8-9-10-12(11(13)14,15-5-2)16-6-3/h4H,1,5-10H2,2-3H3,(H,13,14).
What are the key properties of 2,2-diethoxyoct-7-enoic acid?
2,2-diethoxyoct-7-enoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyoct-7-enoic acid is sourced from PubChem (CID 123763647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).