3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid

C27H40O3 — CID 19606929

IUPAC3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid
SMILESCC(C)(C)CC(C)(C)c1cc(C(C)(C)CC(C)(C)C)c2cc(O)c(C(=O)O)cc2c1
InChIInChI=1S/C27H40O3/c1-24(2,3)15-26(7,8)18-11-17-12-20(23(29)30)22(28)14-19(17)21(13-18)27(9,10)16-25(4,5)6/h11-14,28H,15-16H2,1-10H3,(H,29,30)
InChIKeyVXBJTZXJJLEDQH-UHFFFAOYSA-N
MW412.61 g/mol
LogP7.67
Rot. Bonds5

About 3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid

3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid (PubChem CID 19606929) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid
PubChem CID19606929
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid
SMILESCC(C)(C)CC(C)(C)c1cc(C(C)(C)CC(C)(C)C)c2cc(O)c(C(=O)O)cc2c1
InChIInChI=1S/C27H40O3/c1-24(2,3)15-26(7,8)18-11-17-12-20(23(29)30)22(28)14-19(17)21(13-18)27(9,10)16-25(4,5)6/h11-14,28H,15-16H2,1-10H3,(H,29,30)
InChIKeyVXBJTZXJJLEDQH-UHFFFAOYSA-N
XLogP7.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid?
The IUPAC name of 3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid (CID 19606929) is 3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid is CC(C)(C)CC(C)(C)c1cc(C(C)(C)CC(C)(C)C)c2cc(O)c(C(=O)O)cc2c1.
What is the InChIKey of 3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid?
The InChIKey is VXBJTZXJJLEDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3/c1-24(2,3)15-26(7,8)18-11-17-12-20(23(29)30)22(28)14-19(17)21(13-18)27(9,10)16-25(4,5)6/h11-14,28H,15-16H2,1-10H3,(H,29,30).
What are the key properties of 3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid?
3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid has a molecular weight of 412.61 g/mol, XLogP of 7.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,7-bis(2,4,4-trimethylpentan-2-yl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 19606929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).