CID 173018096

C20H28OPb — CID 173018096

IUPAC—
SMILESCC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O.[Pb]
InChIInChI=1S/C20H28O.Pb/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;/h6,8-9,11-13,15H,7,10,14H2,1-5H3;
InChIKeyDPRCBHHOEMFJCV-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.34
Rot. Bonds5

About CID 173018096

CID 173018096 (PubChem CID 173018096) has the molecular formula C20H28OPb and a molecular weight of 491.64 g/mol.

Molecular Properties

Compound NameCID 173018096
PubChem CID173018096
Molecular FormulaC20H28OPb
Molecular Weight491.64 g/mol
Exact Mass492.19
IUPAC Name—
SMILESCC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O.[Pb]
InChIInChI=1S/C20H28O.Pb/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;/h6,8-9,11-13,15H,7,10,14H2,1-5H3;
InChIKeyDPRCBHHOEMFJCV-UHFFFAOYSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 162052788
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propanoic acid
CID 173198685
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal
CID 56984662
2-[(7Z)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 173264184
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237

Frequently Asked Questions

What is the IUPAC name of CID 173018096?
The IUPAC name of CID 173018096 (CID 173018096) is not available.
What is the SMILES notation for CID 173018096?
The canonical SMILES for CID 173018096 is CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O.[Pb].
What is the InChIKey of CID 173018096?
The InChIKey is DPRCBHHOEMFJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O.Pb/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;/h6,8-9,11-13,15H,7,10,14H2,1-5H3;.
What are the key properties of CID 173018096?
CID 173018096 has a molecular weight of 491.64 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173018096 is sourced from PubChem (CID 173018096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).