2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid

C31H50O3 — CID 175052993

IUPAC2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid
SMILESCc1c(C)c2c(c(C)c1CC(=O)O)C=C[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C31H50O3/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)28(20-29(32)33)24(5)25(6)30(27)34-31/h17,19,21-23H,9-16,18,20H2,1-8H3,(H,32,33)/t22?,23?,31-/m1/s1
InChIKeyNMZJNTMUBSFVRD-PDNQPUDYSA-N
MW470.74 g/mol
LogP8.84
Rot. Bonds14

About 2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid

2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid (PubChem CID 175052993) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is 2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid
PubChem CID175052993
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid
SMILESCc1c(C)c2c(c(C)c1CC(=O)O)C=C[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C31H50O3/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)28(20-29(32)33)24(5)25(6)30(27)34-31/h17,19,21-23H,9-16,18,20H2,1-8H3,(H,32,33)/t22?,23?,31-/m1/s1
InChIKeyNMZJNTMUBSFVRD-PDNQPUDYSA-N
XLogP8.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid?
The IUPAC name of 2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid (CID 175052993) is 2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid is Cc1c(C)c2c(c(C)c1CC(=O)O)C=C[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of 2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid?
The InChIKey is NMZJNTMUBSFVRD-PDNQPUDYSA-N. The full InChI is InChI=1S/C31H50O3/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)28(20-29(32)33)24(5)25(6)30(27)34-31/h17,19,21-23H,9-16,18,20H2,1-8H3,(H,32,33)/t22?,23?,31-/m1/s1.
What are the key properties of 2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid?
2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid has a molecular weight of 470.74 g/mol, XLogP of 8.84, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid is sourced from PubChem (CID 175052993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).