4-(henicosoxycarbonylamino)-4-methylheptanedioic acid

C30H57NO6 — CID 54582341

IUPAC4-(henicosoxycarbonylamino)-4-methylheptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCOC(=O)NC(C)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C30H57NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-37-29(36)31-30(2,24-22-27(32)33)25-23-28(34)35/h3-26H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)
InChIKeyLSCUJGKJAWXPAV-UHFFFAOYSA-N
MW527.79 g/mol
LogP8.63
Rot. Bonds27

About 4-(henicosoxycarbonylamino)-4-methylheptanedioic acid

4-(henicosoxycarbonylamino)-4-methylheptanedioic acid (PubChem CID 54582341) has the molecular formula C30H57NO6 and a molecular weight of 527.79 g/mol. Its IUPAC name is 4-(henicosoxycarbonylamino)-4-methylheptanedioic acid.

Molecular Properties

Compound Name4-(henicosoxycarbonylamino)-4-methylheptanedioic acid
PubChem CID54582341
Molecular FormulaC30H57NO6
Molecular Weight527.79 g/mol
Exact Mass527.42
IUPAC Name4-(henicosoxycarbonylamino)-4-methylheptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCOC(=O)NC(C)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C30H57NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-37-29(36)31-30(2,24-22-27(32)33)25-23-28(34)35/h3-26H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)
InChIKeyLSCUJGKJAWXPAV-UHFFFAOYSA-N
XLogP8.63
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.79
LogP ≤ 58.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 44572387
CID 44572387
CID 56990247
CID 56990247
CID 16129237
CID 16129237
CID 44572213
CID 44572213
CID 44572214
CID 44572214
CID 44572386
CID 44572386
CID 44572388
CID 44572388
CID 44572389
CID 44572389
CID 44572432
CID 44572432
CID 44572433
CID 44572433
CID 44572434
CID 44572434
CID 54580320
CID 54580320

Frequently Asked Questions

What is the IUPAC name of 4-(henicosoxycarbonylamino)-4-methylheptanedioic acid?
The IUPAC name of 4-(henicosoxycarbonylamino)-4-methylheptanedioic acid (CID 54582341) is 4-(henicosoxycarbonylamino)-4-methylheptanedioic acid.
What is the SMILES notation for 4-(henicosoxycarbonylamino)-4-methylheptanedioic acid?
The canonical SMILES for 4-(henicosoxycarbonylamino)-4-methylheptanedioic acid is CCCCCCCCCCCCCCCCCCCCCOC(=O)NC(C)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(henicosoxycarbonylamino)-4-methylheptanedioic acid?
The InChIKey is LSCUJGKJAWXPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-37-29(36)31-30(2,24-22-27(32)33)25-23-28(34)35/h3-26H2,1-2H3,(H,31,36)(H,32,33)(H,34,35).
What are the key properties of 4-(henicosoxycarbonylamino)-4-methylheptanedioic acid?
4-(henicosoxycarbonylamino)-4-methylheptanedioic acid has a molecular weight of 527.79 g/mol, XLogP of 8.63, 27 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(henicosoxycarbonylamino)-4-methylheptanedioic acid is sourced from PubChem (CID 54582341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).