(1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid

C17H24O4 — CID 100980007

IUPAC(1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
SMILESC=C1CC[C@@H](C)[C@](C)(CCC(=O)O)C/C=C\C=C/1C(=O)O
InChIInChI=1S/C17H24O4/c1-12-7-8-13(2)17(3,11-9-15(18)19)10-5-4-6-14(12)16(20)21/h4-6,13H,1,7-11H2,2-3H3,(H,18,19)(H,20,21)/b5-4-,14-6+/t13-,17+/m1/s1
InChIKeyREJAAYKOPDSYHA-CGYOTGJGSA-N
MW292.38 g/mol
LogP3.80
Rot. Bonds4

About (1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid

(1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid (PubChem CID 100980007) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
PubChem CID100980007
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
SMILESC=C1CC[C@@H](C)[C@](C)(CCC(=O)O)C/C=C\C=C/1C(=O)O
InChIInChI=1S/C17H24O4/c1-12-7-8-13(2)17(3,11-9-15(18)19)10-5-4-6-14(12)16(20)21/h4-6,13H,1,7-11H2,2-3H3,(H,18,19)(H,20,21)/b5-4-,14-6+/t13-,17+/m1/s1
InChIKeyREJAAYKOPDSYHA-CGYOTGJGSA-N
XLogP3.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid?
The IUPAC name of (1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid (CID 100980007) is (1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid.
What is the SMILES notation for (1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid?
The canonical SMILES for (1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid is C=C1CC[C@@H](C)[C@](C)(CCC(=O)O)C/C=C\C=C/1C(=O)O.
What is the InChIKey of (1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid?
The InChIKey is REJAAYKOPDSYHA-CGYOTGJGSA-N. The full InChI is InChI=1S/C17H24O4/c1-12-7-8-13(2)17(3,11-9-15(18)19)10-5-4-6-14(12)16(20)21/h4-6,13H,1,7-11H2,2-3H3,(H,18,19)(H,20,21)/b5-4-,14-6+/t13-,17+/m1/s1.
What are the key properties of (1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid?
(1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 100980007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).