2-butan-2-ylhept-6-enoic acid

C11H20O2 — CID 142563847

IUPAC2-butan-2-ylhept-6-enoic acid
SMILESC=CCCCC(C(=O)O)C(C)CC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-10(11(12)13)9(3)5-2/h4,9-10H,1,5-8H2,2-3H3,(H,12,13)
InChIKeyVVNZGCQBESIVBP-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.09
Rot. Bonds7

About 2-butan-2-ylhept-6-enoic acid

2-butan-2-ylhept-6-enoic acid (PubChem CID 142563847) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-butan-2-ylhept-6-enoic acid.

Molecular Properties

Compound Name2-butan-2-ylhept-6-enoic acid
PubChem CID142563847
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2-butan-2-ylhept-6-enoic acid
SMILESC=CCCCC(C(=O)O)C(C)CC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-10(11(12)13)9(3)5-2/h4,9-10H,1,5-8H2,2-3H3,(H,12,13)
InChIKeyVVNZGCQBESIVBP-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1-hydroxyethyl)hept-6-enoate
CID 10726713
2-butan-2-ylpentadecanoic acid
CID 87442316
3-methyl-2-propylpentanoic acid
CID 54305821
2-butan-2-yloctanedioic acid
CID 54043997
2-acetylhept-6-enoic acid
CID 14867645
(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
CID 15070778
(2R)-2-hydroxyhept-6-enoic acid
CID 55302354
(2R)-2-methylnon-8-enoic acid
CID 129385535
(3-methyl-2-propan-2-yloct-7-enoyl) 3-methyl-2-propan-2-yloct-7-enoate
CID 139914260
2-[(2S)-hex-5-en-2-yl]propanedioic acid
CID 172869361
(2R)-2-aminohept-6-enoic acid
CID 71352792
2-hex-5-enyloct-7-enoic acid;2-pent-4-enylhept-6-enoic acid
CID 87921197

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylhept-6-enoic acid?
The IUPAC name of 2-butan-2-ylhept-6-enoic acid (CID 142563847) is 2-butan-2-ylhept-6-enoic acid.
What is the SMILES notation for 2-butan-2-ylhept-6-enoic acid?
The canonical SMILES for 2-butan-2-ylhept-6-enoic acid is C=CCCCC(C(=O)O)C(C)CC.
What is the InChIKey of 2-butan-2-ylhept-6-enoic acid?
The InChIKey is VVNZGCQBESIVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-7-8-10(11(12)13)9(3)5-2/h4,9-10H,1,5-8H2,2-3H3,(H,12,13).
What are the key properties of 2-butan-2-ylhept-6-enoic acid?
2-butan-2-ylhept-6-enoic acid has a molecular weight of 184.28 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylhept-6-enoic acid is sourced from PubChem (CID 142563847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).