6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid

C16H26O3 — CID 57088031

IUPAC6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid
SMILESCC1(C)C2CCC1(C)C(OCCCC=CC(=O)O)C2
InChIInChI=1S/C16H26O3/c1-15(2)12-8-9-16(15,3)13(11-12)19-10-6-4-5-7-14(17)18/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,17,18)
InChIKeyXMQFGLXGXDHKAI-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.64
Rot. Bonds6

About 6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid

6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid (PubChem CID 57088031) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid.

Molecular Properties

Compound Name6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid
PubChem CID57088031
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid
SMILESCC1(C)C2CCC1(C)C(OCCCC=CC(=O)O)C2
InChIInChI=1S/C16H26O3/c1-15(2)12-8-9-16(15,3)13(11-12)19-10-6-4-5-7-14(17)18/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,17,18)
InChIKeyXMQFGLXGXDHKAI-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid?
The IUPAC name of 6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid (CID 57088031) is 6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid.
What is the SMILES notation for 6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid?
The canonical SMILES for 6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid is CC1(C)C2CCC1(C)C(OCCCC=CC(=O)O)C2.
What is the InChIKey of 6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid?
The InChIKey is XMQFGLXGXDHKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-15(2)12-8-9-16(15,3)13(11-12)19-10-6-4-5-7-14(17)18/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,17,18).
What are the key properties of 6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid?
6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid has a molecular weight of 266.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid is sourced from PubChem (CID 57088031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).