butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

C38H67ClO6 — CID 174769298

About butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (PubChem CID 174769298) has the molecular formula C38H67ClO6 and a molecular weight of 655.40 g/mol. Its IUPAC name is butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

• Compound Name: butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
• PubChem CID: 174769298
• Molecular Formula: C38H67ClO6
• Molecular Weight: 655.40 g/mol
• Exact Mass: 654.46
• IUPAC Name: butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
• SMILES: CCCCCCl.Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2.O=C(O)CCC(=O)O
• InChI: InChI=1S/C29H50O2.C5H11Cl.C4H6O4/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;1-2-3-4-5-6;5-3(6)1-2-4(7)8/h20-22,30H,9-19H2,1-8H3;2-5H2,1H3;1-2H2,(H,5,6)(H,7,8)/t21?,22?,29-;;/m1../s1
• InChIKey: WTDFPFSPNZWWOI-PCRDKLNYSA-N
• XLogP: 11.19
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.40
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?

The IUPAC name of butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (CID 174769298) is butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

What is the SMILES notation for butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?

The canonical SMILES for butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is CCCCCCl.Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?

The InChIKey is WTDFPFSPNZWWOI-PCRDKLNYSA-N. The full InChI is InChI=1S/C29H50O2.C5H11Cl.C4H6O4/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;1-2-3-4-5-6;5-3(6)1-2-4(7)8/h20-22,30H,9-19H2,1-8H3;2-5H2,1H3;1-2H2,(H,5,6)(H,7,8)/t21?,22?,29-;;/m1../s1.

What are the key properties of butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?

butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol has a molecular weight of 655.40 g/mol, XLogP of 11.19, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 174769298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).