(Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol

C18H30O3 — CID 126636966

IUPAC(Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
SMILESC=C(/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(O)/C=C\C)C(C)(C)C
InChIInChI=1S/C18H30O3/c1-8-10-14(19)16-15(20-18(6,7)21-16)12-9-11-13(2)17(3,4)5/h8-11,14-16,19H,2,12H2,1,3-7H3/b10-8-,11-9+/t14?,15-,16+/m0/s1
InChIKeyFCVOSDYNIFQSLL-CBHARCIWSA-N
MW294.44 g/mol
LogP3.99
Rot. Bonds5

About (Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol

(Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol (PubChem CID 126636966) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
PubChem CID126636966
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
SMILESC=C(/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(O)/C=C\C)C(C)(C)C
InChIInChI=1S/C18H30O3/c1-8-10-14(19)16-15(20-18(6,7)21-16)12-9-11-13(2)17(3,4)5/h8-11,14-16,19H,2,12H2,1,3-7H3/b10-8-,11-9+/t14?,15-,16+/m0/s1
InChIKeyFCVOSDYNIFQSLL-CBHARCIWSA-N
XLogP3.99
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The IUPAC name of (Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol (CID 126636966) is (Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol.
What is the SMILES notation for (Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The canonical SMILES for (Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol is C=C(/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(O)/C=C\C)C(C)(C)C.
What is the InChIKey of (Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The InChIKey is FCVOSDYNIFQSLL-CBHARCIWSA-N. The full InChI is InChI=1S/C18H30O3/c1-8-10-14(19)16-15(20-18(6,7)21-16)12-9-11-13(2)17(3,4)5/h8-11,14-16,19H,2,12H2,1,3-7H3/b10-8-,11-9+/t14?,15-,16+/m0/s1.
What are the key properties of (Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
(Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol has a molecular weight of 294.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol is sourced from PubChem (CID 126636966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).