7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid

C18H29NO6 — CID 88817866

IUPAC7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid
SMILESCC(C)CC(O/N=C1/CC(O)C=C1CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C18H29NO6/c1-12(2)9-16(18(23)24)25-19-15-11-14(20)10-13(15)7-5-3-4-6-8-17(21)22/h10,12,14,16,20H,3-9,11H2,1-2H3,(H,21,22)(H,23,24)/b19-15-
InChIKeyXZXAQCWEILCVLV-CYVLTUHYSA-N
MW355.43 g/mol
LogP2.97
Rot. Bonds12

About 7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid

7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid (PubChem CID 88817866) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is 7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid
PubChem CID88817866
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid
SMILESCC(C)CC(O/N=C1/CC(O)C=C1CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C18H29NO6/c1-12(2)9-16(18(23)24)25-19-15-11-14(20)10-13(15)7-5-3-4-6-8-17(21)22/h10,12,14,16,20H,3-9,11H2,1-2H3,(H,21,22)(H,23,24)/b19-15-
InChIKeyXZXAQCWEILCVLV-CYVLTUHYSA-N
XLogP2.97
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid?
The IUPAC name of 7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid (CID 88817866) is 7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid is CC(C)CC(O/N=C1/CC(O)C=C1CCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid?
The InChIKey is XZXAQCWEILCVLV-CYVLTUHYSA-N. The full InChI is InChI=1S/C18H29NO6/c1-12(2)9-16(18(23)24)25-19-15-11-14(20)10-13(15)7-5-3-4-6-8-17(21)22/h10,12,14,16,20H,3-9,11H2,1-2H3,(H,21,22)(H,23,24)/b19-15-.
What are the key properties of 7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid?
7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid has a molecular weight of 355.43 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5Z)-5-(1-carboxy-3-methylbutoxy)imino-3-hydroxycyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 88817866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).