ethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one

C30H56O6 — CID 156867622

IUPACethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one
SMILESCC.CCC[C@@H]1C[C@@H](C)CCOOCC(COC2CCCC(C)O2)/C=C(C)/C=C/C(=O)[C@H](C)C1.CO
InChIInChI=1S/C27H46O5.C2H6.CH4O/c1-6-8-24-15-21(3)13-14-30-31-19-25(18-29-27-10-7-9-23(5)32-27)16-20(2)11-12-26(28)22(4)17-24;2*1-2/h11-12,16,21-25,27H,6-10,13-15,17-19H2,1-5H3;1-2H3;2H,1H3/b12-11+,20-16+;;/t21-,22+,23?,24+,25?,27?;;/m0../s1
InChIKeyZHBGWPLDRLXGAM-UUIJCAILSA-N
MW512.77 g/mol
LogP7.06
Rot. Bonds5

About ethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one

ethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one (PubChem CID 156867622) has the molecular formula C30H56O6 and a molecular weight of 512.77 g/mol. Its IUPAC name is ethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one.

Molecular Properties

Compound Nameethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one
PubChem CID156867622
Molecular FormulaC30H56O6
Molecular Weight512.77 g/mol
Exact Mass512.41
IUPAC Nameethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one
SMILESCC.CCC[C@@H]1C[C@@H](C)CCOOCC(COC2CCCC(C)O2)/C=C(C)/C=C/C(=O)[C@H](C)C1.CO
InChIInChI=1S/C27H46O5.C2H6.CH4O/c1-6-8-24-15-21(3)13-14-30-31-19-25(18-29-27-10-7-9-23(5)32-27)16-20(2)11-12-26(28)22(4)17-24;2*1-2/h11-12,16,21-25,27H,6-10,13-15,17-19H2,1-5H3;1-2H3;2H,1H3/b12-11+,20-16+;;/t21-,22+,23?,24+,25?,27?;;/m0../s1
InChIKeyZHBGWPLDRLXGAM-UUIJCAILSA-N
XLogP7.06
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.77
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one?
The IUPAC name of ethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one (CID 156867622) is ethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one.
What is the SMILES notation for ethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one?
The canonical SMILES for ethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one is CC.CCC[C@@H]1C[C@@H](C)CCOOCC(COC2CCCC(C)O2)/C=C(C)/C=C/C(=O)[C@H](C)C1.CO.
What is the InChIKey of ethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one?
The InChIKey is ZHBGWPLDRLXGAM-UUIJCAILSA-N. The full InChI is InChI=1S/C27H46O5.C2H6.CH4O/c1-6-8-24-15-21(3)13-14-30-31-19-25(18-29-27-10-7-9-23(5)32-27)16-20(2)11-12-26(28)22(4)17-24;2*1-2/h11-12,16,21-25,27H,6-10,13-15,17-19H2,1-5H3;1-2H3;2H,1H3/b12-11+,20-16+;;/t21-,22+,23?,24+,25?,27?;;/m0../s1.
What are the key properties of ethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one?
ethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one has a molecular weight of 512.77 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;(5E,7E,10R,12R,14R)-6,10,14-trimethyl-4-[(6-methyloxan-2-yl)oxymethyl]-12-propyl-1,2-dioxacyclohexadeca-5,7-dien-9-one is sourced from PubChem (CID 156867622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).