7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid

C17H26N2O3 — CID 44634638

IUPAC7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid
SMILESCC1(C)[C@H]2CC=C(/C=N\NC(=O)CCCCCC(=O)O)[C@@H]1C2
InChIInChI=1S/C17H26N2O3/c1-17(2)13-9-8-12(14(17)10-13)11-18-19-15(20)6-4-3-5-7-16(21)22/h8,11,13-14H,3-7,9-10H2,1-2H3,(H,19,20)(H,21,22)/b18-11-/t13-,14-/m0/s1
InChIKeyBNIBVFHELCEFBN-HCQLAHMTSA-N
MW306.41 g/mol
LogP3.12
Rot. Bonds8

About 7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid

7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid (PubChem CID 44634638) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid
PubChem CID44634638
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid
SMILESCC1(C)[C@H]2CC=C(/C=N\NC(=O)CCCCCC(=O)O)[C@@H]1C2
InChIInChI=1S/C17H26N2O3/c1-17(2)13-9-8-12(14(17)10-13)11-18-19-15(20)6-4-3-5-7-16(21)22/h8,11,13-14H,3-7,9-10H2,1-2H3,(H,19,20)(H,21,22)/b18-11-/t13-,14-/m0/s1
InChIKeyBNIBVFHELCEFBN-HCQLAHMTSA-N
XLogP3.12
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid?
The IUPAC name of 7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid (CID 44634638) is 7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid.
What is the SMILES notation for 7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid?
The canonical SMILES for 7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid is CC1(C)[C@H]2CC=C(/C=N\NC(=O)CCCCCC(=O)O)[C@@H]1C2.
What is the InChIKey of 7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid?
The InChIKey is BNIBVFHELCEFBN-HCQLAHMTSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2)13-9-8-12(14(17)10-13)11-18-19-15(20)6-4-3-5-7-16(21)22/h8,11,13-14H,3-7,9-10H2,1-2H3,(H,19,20)(H,21,22)/b18-11-/t13-,14-/m0/s1.
What are the key properties of 7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid?
7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid has a molecular weight of 306.41 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid is sourced from PubChem (CID 44634638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).