2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

C38H60O5 — CID 174473350

IUPAC2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILESCCc1cc(O)ccc1C(=O)O.Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C29H50O2.C9H10O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;1-2-6-5-7(10)3-4-8(6)9(11)12/h20-22,30H,9-19H2,1-8H3;3-5,10H,2H2,1H3,(H,11,12)/t21?,22?,29-;/m1./s1
InChIKeyCHNCZSGUVIBTJB-FIICNZCFSA-N
MW596.89 g/mol
LogP10.49
Rot. Bonds14

About 2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (PubChem CID 174473350) has the molecular formula C38H60O5 and a molecular weight of 596.89 g/mol. Its IUPAC name is 2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
PubChem CID174473350
Molecular FormulaC38H60O5
Molecular Weight596.89 g/mol
Exact Mass596.44
IUPAC Name2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILESCCc1cc(O)ccc1C(=O)O.Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C29H50O2.C9H10O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;1-2-6-5-7(10)3-4-8(6)9(11)12/h20-22,30H,9-19H2,1-8H3;3-5,10H,2H2,1H3,(H,11,12)/t21?,22?,29-;/m1./s1
InChIKeyCHNCZSGUVIBTJB-FIICNZCFSA-N
XLogP10.49
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.89
LogP ≤ 510.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The IUPAC name of 2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (CID 174473350) is 2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is CCc1cc(O)ccc1C(=O)O.Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of 2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The InChIKey is CHNCZSGUVIBTJB-FIICNZCFSA-N. The full InChI is InChI=1S/C29H50O2.C9H10O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;1-2-6-5-7(10)3-4-8(6)9(11)12/h20-22,30H,9-19H2,1-8H3;3-5,10H,2H2,1H3,(H,11,12)/t21?,22?,29-;/m1./s1.
What are the key properties of 2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol has a molecular weight of 596.89 g/mol, XLogP of 10.49, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-hydroxybenzoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 174473350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).