7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol

C21H39ClO2 — CID 54069687

IUPAC7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol
SMILESCCCC[C@@H](CCl)CC=C[C@H]1CCC[C@@H]1CCCCCCC(O)O
InChIInChI=1S/C21H39ClO2/c1-2-3-10-18(17-22)11-8-13-20-15-9-14-19(20)12-6-4-5-7-16-21(23)24/h8,13,18-21,23-24H,2-7,9-12,14-17H2,1H3/t18-,19+,20+/m1/s1
InChIKeyMFNIDYIDNIFWIP-AABGKKOBSA-N
MW358.99 g/mol
LogP6.05
Rot. Bonds14

About 7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol

7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol (PubChem CID 54069687) has the molecular formula C21H39ClO2 and a molecular weight of 358.99 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol.

Molecular Properties

Compound Name7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol
PubChem CID54069687
Molecular FormulaC21H39ClO2
Molecular Weight358.99 g/mol
Exact Mass358.26
IUPAC Name7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol
SMILESCCCC[C@@H](CCl)CC=C[C@H]1CCC[C@@H]1CCCCCCC(O)O
InChIInChI=1S/C21H39ClO2/c1-2-3-10-18(17-22)11-8-13-20-15-9-14-19(20)12-6-4-5-7-16-21(23)24/h8,13,18-21,23-24H,2-7,9-12,14-17H2,1H3/t18-,19+,20+/m1/s1
InChIKeyMFNIDYIDNIFWIP-AABGKKOBSA-N
XLogP6.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.99
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol?
The IUPAC name of 7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol (CID 54069687) is 7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol.
What is the SMILES notation for 7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol?
The canonical SMILES for 7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol is CCCC[C@@H](CCl)CC=C[C@H]1CCC[C@@H]1CCCCCCC(O)O.
What is the InChIKey of 7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol?
The InChIKey is MFNIDYIDNIFWIP-AABGKKOBSA-N. The full InChI is InChI=1S/C21H39ClO2/c1-2-3-10-18(17-22)11-8-13-20-15-9-14-19(20)12-6-4-5-7-16-21(23)24/h8,13,18-21,23-24H,2-7,9-12,14-17H2,1H3/t18-,19+,20+/m1/s1.
What are the key properties of 7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol?
7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol has a molecular weight of 358.99 g/mol, XLogP of 6.05, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol is sourced from PubChem (CID 54069687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).