(E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol

C22H32O2 — CID 137475094

IUPAC(E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol
SMILESC=CC1=C(/C=C(\C)O)C2(CC(C)(C)C(C)=C2/C=C(\C)O)CC1(C)C
InChIInChI=1S/C22H32O2/c1-9-17-19(11-15(3)24)22(13-21(17,7)8)12-20(5,6)16(4)18(22)10-14(2)23/h9-11,23-24H,1,12-13H2,2-8H3/b14-10+,15-11+
InChIKeyIIDNGXSABWNDIF-WFYKWJGLSA-N
MW328.50 g/mol
LogP6.56
Rot. Bonds3

About (E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol

(E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol (PubChem CID 137475094) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol.

Molecular Properties

Compound Name(E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol
PubChem CID137475094
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol
SMILESC=CC1=C(/C=C(\C)O)C2(CC(C)(C)C(C)=C2/C=C(\C)O)CC1(C)C
InChIInChI=1S/C22H32O2/c1-9-17-19(11-15(3)24)22(13-21(17,7)8)12-20(5,6)16(4)18(22)10-14(2)23/h9-11,23-24H,1,12-13H2,2-8H3/b14-10+,15-11+
InChIKeyIIDNGXSABWNDIF-WFYKWJGLSA-N
XLogP6.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol?
The IUPAC name of (E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol (CID 137475094) is (E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol.
What is the SMILES notation for (E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol?
The canonical SMILES for (E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol is C=CC1=C(/C=C(\C)O)C2(CC(C)(C)C(C)=C2/C=C(\C)O)CC1(C)C.
What is the InChIKey of (E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol?
The InChIKey is IIDNGXSABWNDIF-WFYKWJGLSA-N. The full InChI is InChI=1S/C22H32O2/c1-9-17-19(11-15(3)24)22(13-21(17,7)8)12-20(5,6)16(4)18(22)10-14(2)23/h9-11,23-24H,1,12-13H2,2-8H3/b14-10+,15-11+.
What are the key properties of (E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol?
(E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol has a molecular weight of 328.50 g/mol, XLogP of 6.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol is sourced from PubChem (CID 137475094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).