(Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid

C18H29ClO3 — CID 56935884

IUPAC(Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid
SMILESCC[C@H](Cl)[C@@H]1C[C@@H]2O[C@@H]2[C@H]1/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H29ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8-/t13-,14+,15-,16-,18+/m0/s1
InChIKeyHKOGBNDXDHPYJT-RLHIQTTISA-N
MW328.88 g/mol
LogP4.78
Rot. Bonds11

About (Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid

(Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid (PubChem CID 56935884) has the molecular formula C18H29ClO3 and a molecular weight of 328.88 g/mol. Its IUPAC name is (Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid.

Molecular Properties

Compound Name(Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid
PubChem CID56935884
Molecular FormulaC18H29ClO3
Molecular Weight328.88 g/mol
Exact Mass328.18
IUPAC Name(Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid
SMILESCC[C@H](Cl)[C@@H]1C[C@@H]2O[C@@H]2[C@H]1/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H29ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8-/t13-,14+,15-,16-,18+/m0/s1
InChIKeyHKOGBNDXDHPYJT-RLHIQTTISA-N
XLogP4.78
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.88
LogP ≤ 54.78
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid
CID 88783149
(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
CID 6441745
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
(E,11R)-11-hydroxytridec-9-enoic acid
CID 162884885
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
tetradec-6-enedioic acid
CID 151545129
(E)-15-chlorodocos-13-enoic acid
CID 141253308
(E)-8-chlorooctadec-9-enoic acid
CID 87265265
octadec-9-enoic acid;oxiran-2-ylmethanol
CID 173054254
7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid
CID 171369795

Frequently Asked Questions

What is the IUPAC name of (Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid?
The IUPAC name of (Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid (CID 56935884) is (Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid.
What is the SMILES notation for (Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid?
The canonical SMILES for (Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid is CC[C@H](Cl)[C@@H]1C[C@@H]2O[C@@H]2[C@H]1/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid?
The InChIKey is HKOGBNDXDHPYJT-RLHIQTTISA-N. The full InChI is InChI=1S/C18H29ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8-/t13-,14+,15-,16-,18+/m0/s1.
What are the key properties of (Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid?
(Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid has a molecular weight of 328.88 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid is sourced from PubChem (CID 56935884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).