bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid

C52H98O12 — CID 174556774

IUPACbis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid
SMILESCC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C.CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C.O=C(O)CCCCC(=O)O
InChIInChI=1S/C24H46O4.C22H42O4.C6H10O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4;1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4;7-5(8)3-1-2-4-6(9)10/h21-22H,5-20H2,1-4H3;19-20H,5-18H2,1-4H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyGHZVZZPMLQAIDD-UHFFFAOYSA-N
MW915.34 g/mol
LogP13.63
Rot. Bonds41

About bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid

bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid (PubChem CID 174556774) has the molecular formula C52H98O12 and a molecular weight of 915.34 g/mol. Its IUPAC name is bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid.

Molecular Properties

Compound Namebis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid
PubChem CID174556774
Molecular FormulaC52H98O12
Molecular Weight915.34 g/mol
Exact Mass914.71
IUPAC Namebis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid
SMILESCC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C.CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C.O=C(O)CCCCC(=O)O
InChIInChI=1S/C24H46O4.C22H42O4.C6H10O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4;1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4;7-5(8)3-1-2-4-6(9)10/h21-22H,5-20H2,1-4H3;19-20H,5-18H2,1-4H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyGHZVZZPMLQAIDD-UHFFFAOYSA-N
XLogP13.63
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.34
LogP ≤ 513.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(6-methylheptanoyloxy)octanoic acid
CID 56606331
12-(4-methylpentoxy)-12-oxododecanoic acid
CID 174676411
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
14-methylpentadecyl 9-methyldecanoate
CID 139914480
12-methyltridecyl 11-methyldodecanoate
CID 118937186

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid?
The IUPAC name of bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid (CID 174556774) is bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid.
What is the SMILES notation for bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid?
The canonical SMILES for bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid is CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C.CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C.O=C(O)CCCCC(=O)O.
What is the InChIKey of bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid?
The InChIKey is GHZVZZPMLQAIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4.C22H42O4.C6H10O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4;1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4;7-5(8)3-1-2-4-6(9)10/h21-22H,5-20H2,1-4H3;19-20H,5-18H2,1-4H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid?
bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid has a molecular weight of 915.34 g/mol, XLogP of 13.63, 41 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid is sourced from PubChem (CID 174556774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).