(Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid

C34H63NO4 — CID 118072787

IUPAC(Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid
SMILESCCCCCC/C=C\CC(C/C=C\CCCCCC)(CCCCCCNCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C34H63NO4/c1-3-5-7-9-11-15-21-27-34(33(38)39,28-22-16-12-10-8-6-4-2)29-23-17-19-25-31-35-30-24-18-13-14-20-26-32(36)37/h15-16,21-22,35H,3-14,17-20,23-31H2,1-2H3,(H,36,37)(H,38,39)/b21-15-,22-16-
InChIKeyBSLGNHNLJFBQKD-BMJUYKDLSA-N
MW549.88 g/mol
LogP9.86
Rot. Bonds30

About (Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid

(Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid (PubChem CID 118072787) has the molecular formula C34H63NO4 and a molecular weight of 549.88 g/mol. Its IUPAC name is (Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid.

Molecular Properties

Compound Name(Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid
PubChem CID118072787
Molecular FormulaC34H63NO4
Molecular Weight549.88 g/mol
Exact Mass549.48
IUPAC Name(Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid
SMILESCCCCCC/C=C\CC(C/C=C\CCCCCC)(CCCCCCNCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C34H63NO4/c1-3-5-7-9-11-15-21-27-34(33(38)39,28-22-16-12-10-8-6-4-2)29-23-17-19-25-31-35-30-24-18-13-14-20-26-32(36)37/h15-16,21-22,35H,3-14,17-20,23-31H2,1-2H3,(H,36,37)(H,38,39)/b21-15-,22-16-
InChIKeyBSLGNHNLJFBQKD-BMJUYKDLSA-N
XLogP9.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.88
LogP ≤ 59.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid?
The IUPAC name of (Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid (CID 118072787) is (Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid.
What is the SMILES notation for (Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid?
The canonical SMILES for (Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid is CCCCCC/C=C\CC(C/C=C\CCCCCC)(CCCCCCNCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid?
The InChIKey is BSLGNHNLJFBQKD-BMJUYKDLSA-N. The full InChI is InChI=1S/C34H63NO4/c1-3-5-7-9-11-15-21-27-34(33(38)39,28-22-16-12-10-8-6-4-2)29-23-17-19-25-31-35-30-24-18-13-14-20-26-32(36)37/h15-16,21-22,35H,3-14,17-20,23-31H2,1-2H3,(H,36,37)(H,38,39)/b21-15-,22-16-.
What are the key properties of (Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid?
(Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid has a molecular weight of 549.88 g/mol, XLogP of 9.86, 30 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[6-(7-carboxyheptylamino)hexyl]-2-[(Z)-non-2-enyl]undec-4-enoic acid is sourced from PubChem (CID 118072787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).