3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate

C18H34O4 — CID 135224867

IUPAC3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate
SMILESCCCCC(CC)C(C)OC(=O)OC(C)CC(C)/C=C/OC
InChIInChI=1S/C18H34O4/c1-7-9-10-17(8-2)16(5)22-18(19)21-15(4)13-14(3)11-12-20-6/h11-12,14-17H,7-10,13H2,1-6H3/b12-11+
InChIKeyKNTDHRVHVYVLRZ-VAWYXSNFSA-N
MW314.47 g/mol
LogP5.32
Rot. Bonds11

About 3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate

3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate (PubChem CID 135224867) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate.

Molecular Properties

Compound Name3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate
PubChem CID135224867
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate
SMILESCCCCC(CC)C(C)OC(=O)OC(C)CC(C)/C=C/OC
InChIInChI=1S/C18H34O4/c1-7-9-10-17(8-2)16(5)22-18(19)21-15(4)13-14(3)11-12-20-6/h11-12,14-17H,7-10,13H2,1-6H3/b12-11+
InChIKeyKNTDHRVHVYVLRZ-VAWYXSNFSA-N
XLogP5.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid
CID 118306854
bis(3-ethoxyheptan-2-yl) carbonate
CID 87841190
diheptan-3-yl carbonate
CID 87131933
ethyl 3-ethyl-2-methylheptanoate
CID 144913747
butan-2-yl 3-methoxyprop-2-enoate
CID 74018995
ethane;(3R)-3-ethyl-2-methylheptane
CID 166461427
[(2R)-butan-2-yl] pentyl carbonate
CID 87213019
butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate
CID 122553511
4,5-dibutyl-2-methylnonanoic acid
CID 175503696
3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate
CID 54259962
butan-2-yl nonyl carbonate
CID 135224877

Frequently Asked Questions

What is the IUPAC name of 3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate?
The IUPAC name of 3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate (CID 135224867) is 3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate.
What is the SMILES notation for 3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate?
The canonical SMILES for 3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate is CCCCC(CC)C(C)OC(=O)OC(C)CC(C)/C=C/OC.
What is the InChIKey of 3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate?
The InChIKey is KNTDHRVHVYVLRZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H34O4/c1-7-9-10-17(8-2)16(5)22-18(19)21-15(4)13-14(3)11-12-20-6/h11-12,14-17H,7-10,13H2,1-6H3/b12-11+.
What are the key properties of 3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate?
3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate has a molecular weight of 314.47 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptan-2-yl [(E)-6-methoxy-4-methylhex-5-en-2-yl] carbonate is sourced from PubChem (CID 135224867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).