(E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid

C30H32O3 — CID 67797369

IUPAC(E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1=CCC(c2ccccc2)[C@@H]1COCc1cccc2ccccc12
InChIInChI=1S/C30H32O3/c31-30(32)18-7-2-1-4-13-25-19-20-28(24-11-5-3-6-12-24)29(25)22-33-21-26-16-10-15-23-14-8-9-17-27(23)26/h1,3-6,8-12,14-17,19,28-29H,2,7,13,18,20-22H2,(H,31,32)/b4-1+/t28?,29-/m1/s1
InChIKeySHHCDJSQLGVAFF-WBPXFMCTSA-N
MW440.58 g/mol
LogP7.29
Rot. Bonds11

About (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid

(E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid (PubChem CID 67797369) has the molecular formula C30H32O3 and a molecular weight of 440.58 g/mol. Its IUPAC name is (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid
PubChem CID67797369
Molecular FormulaC30H32O3
Molecular Weight440.58 g/mol
Exact Mass440.24
IUPAC Name(E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1=CCC(c2ccccc2)[C@@H]1COCc1cccc2ccccc12
InChIInChI=1S/C30H32O3/c31-30(32)18-7-2-1-4-13-25-19-20-28(24-11-5-3-6-12-24)29(25)22-33-21-26-16-10-15-23-14-8-9-17-27(23)26/h1,3-6,8-12,14-17,19,28-29H,2,7,13,18,20-22H2,(H,31,32)/b4-1+/t28?,29-/m1/s1
InChIKeySHHCDJSQLGVAFF-WBPXFMCTSA-N
XLogP7.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid (CID 67797369) is (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1=CCC(c2ccccc2)[C@@H]1COCc1cccc2ccccc12.
What is the InChIKey of (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid?
The InChIKey is SHHCDJSQLGVAFF-WBPXFMCTSA-N. The full InChI is InChI=1S/C30H32O3/c31-30(32)18-7-2-1-4-13-25-19-20-28(24-11-5-3-6-12-24)29(25)22-33-21-26-16-10-15-23-14-8-9-17-27(23)26/h1,3-6,8-12,14-17,19,28-29H,2,7,13,18,20-22H2,(H,31,32)/b4-1+/t28?,29-/m1/s1.
What are the key properties of (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid?
(E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid has a molecular weight of 440.58 g/mol, XLogP of 7.29, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(5S)-5-(naphthalen-1-ylmethoxymethyl)-4-phenylcyclopenten-1-yl]hept-5-enoic acid is sourced from PubChem (CID 67797369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).