CID 163900496

C101H234O12 — CID 163900496

IUPAC—

SMILESC/C=C/CCCCCCC(=O)OCCCCC/C=C/C.C/C=C/CCCCCCC(=O)OCCCCC/C=C\CC.C/C=C/CCCCCCCOC(=O)CCCCCC/C=C/C.O=C1CCCCCCC=CCCCCCCCO1.O=C1CCCCCCC=CCCCCCO1.O=C1CCCCCCC=CCCCCCO1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H]

InChIInChI=1S/C20H36O2.C19H34O2.C18H32O2.C16H28O2.2C14H24O2.28H2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19(20)21-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-14-16-18(19)20-17-15-13-10-8-6-4-2;17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16;2*15-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-14;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-6H,7-19H2,1-2H3;3,5-6,8H,4,7,9-18H2,1-2H3;3-6H,7-17H2,1-2H3;1-2H,3-15H2;2*1,3H,2,4-13H2;28*1H/b5-3+,6-4+;5-3+,8-6-;5-3+,6-4+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;26*1+1D;2*1+1

InChIKeyQJKSTJYWINHTFH-XLFRKMASSA-N

MW1695.30 g/mol

LogP37.59

Rot. Bonds42

About CID 163900496

CID 163900496 (PubChem CID 163900496) has the molecular formula C101H234O12 and a molecular weight of 1695.30 g/mol.

Molecular Properties

Compound Name	CID 163900496
PubChem CID	163900496
Molecular Formula	C101H234O12
Molecular Weight	1695.30 g/mol
Exact Mass	1694.11
IUPAC Name	—
SMILES	C/C=C/CCCCCCC(=O)OCCCCC/C=C/C.C/C=C/CCCCCCC(=O)OCCCCC/C=C\CC.C/C=C/CCCCCCCOC(=O)CCCCCC/C=C/C.O=C1CCCCCCC=CCCCCCCCO1.O=C1CCCCCCC=CCCCCCO1.O=C1CCCCCCC=CCCCCCO1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H]
InChI	InChI=1S/C20H36O2.C19H34O2.C18H32O2.C16H28O2.2C14H24O2.28H2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19(20)21-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-14-16-18(19)20-17-15-13-10-8-6-4-2;17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16;215-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-14;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-6H,7-19H2,1-2H3;3,5-6,8H,4,7,9-18H2,1-2H3;3-6H,7-17H2,1-2H3;1-2H,3-15H2;21,3H,2,4-13H2;281H/b5-3+,6-4+;5-3+,8-6-;5-3+,6-4+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;261+1D;2*1+1
InChIKey	QJKSTJYWINHTFH-XLFRKMASSA-N
XLogP	37.59
TPSA	157.80 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	42
Heavy Atoms	113
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.30
LogP ≤ 5	37.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 163900496?

The IUPAC name of CID 163900496 (CID 163900496) is not available.

What is the SMILES notation for CID 163900496?

The canonical SMILES for CID 163900496 is C/C=C/CCCCCCC(=O)OCCCCC/C=C/C.C/C=C/CCCCCCC(=O)OCCCCC/C=C\CC.C/C=C/CCCCCCCOC(=O)CCCCCC/C=C/C.O=C1CCCCCCC=CCCCCCCCO1.O=C1CCCCCCC=CCCCCCO1.O=C1CCCCCCC=CCCCCCO1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].

What is the InChIKey of CID 163900496?

The InChIKey is QJKSTJYWINHTFH-XLFRKMASSA-N. The full InChI is InChI=1S/C20H36O2.C19H34O2.C18H32O2.C16H28O2.2C14H24O2.28H2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19(20)21-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-14-16-18(19)20-17-15-13-10-8-6-4-2;17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16;2*15-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-14;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-6H,7-19H2,1-2H3;3,5-6,8H,4,7,9-18H2,1-2H3;3-6H,7-17H2,1-2H3;1-2H,3-15H2;2*1,3H,2,4-13H2;28*1H/b5-3+,6-4+;5-3+,8-6-;5-3+,6-4+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;26*1+1D;2*1+1.

What are the key properties of CID 163900496?

CID 163900496 has a molecular weight of 1695.30 g/mol, XLogP of 37.59, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163900496 is sourced from PubChem (CID 163900496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).